From b457d1f9775e517e1433415076aeb384a0bdb1cd Mon Sep 17 00:00:00 2001
From: pracht <pracht@thch.uni-bonn.de>
Date: Thu, 23 Apr 2020 11:13:17 +0200
Subject: [PATCH] Initial Commit

---
 README.md                   |  56 +++
 assets/crest.png            | Bin 0 -> 62887 bytes
 examples/README.md          |  34 ++
 examples/expl-0/run.sh      |  27 ++
 examples/expl-0/struc.xyz   |  14 +
 examples/expl-1/run.sh      |  27 ++
 examples/expl-1/struc.xyz   |  14 +
 examples/expl-2.5/run.sh    |  29 ++
 examples/expl-2.5/struc.xyz |  14 +
 examples/expl-2/run.sh      |  30 ++
 examples/expl-2/struc.xyz   |  14 +
 examples/expl-3/run.sh      |  24 ++
 examples/expl-3/struc.xyz   |  14 +
 examples/expl-3/xtb.trj     | 700 ++++++++++++++++++++++++++++++++++++
 examples/expl-4/run.sh      |  32 ++
 examples/expl-4/struc.xyz   |  14 +
 examples/expl-5/run.sh      |  22 ++
 examples/expl-5/xtb.trj     | 700 ++++++++++++++++++++++++++++++++++++
 examples/expl-6/run.sh      |  27 ++
 examples/expl-6/struc.xyz   |  11 +
 examples/expl-7/run.sh      |  21 ++
 examples/expl-7/struc.xyz   |  14 +
 examples/expl-8/run.sh      |  26 ++
 examples/expl-8/struc.xyz   |  26 ++
 examples/expl-9/run.sh      |  27 ++
 examples/expl-9/struc.xyz   |  18 +
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diff --git a/README.md b/README.md
new file mode 100644
index 00000000..e1085651
--- /dev/null
+++ b/README.md
@@ -0,0 +1,56 @@
+# Conformer-Rotamer Ensemble Sampling Tool
+
+[![Latest Version](https://img.shields.io/github/v/release/grimme-lab/crest)](https://github.com/grimme-lab/crest/releases/latest)
+[![DOI](https://img.shields.io/badge/DOI-10.1039%2Fc9cp06869d%20-blue)](http://dx.doi.org/10.1039/c9cp06869d)
+
+This is the offical repository of the `crest` program developed by the Grimme group in Bonn.
+
+`crest` is an extension to the [`xtb`](https://github.com/grimme-lab/xtb) program.
+It functions as an IO based OMP scheduler (*i.e.*, calculations are
+performed by the `xtb` program) and tool for the creation and analysation of
+structure ensembles.
+
+<div align="center">
+<img src="./assets/crest.png" alt="CREST" width="200">
+</div>
+
+## Installation
+
+We are currently preparing the source code and will be providing it in this repository
+with one of the upcoming releases.
+
+Until then please use the statically linked binaries (Intel Compiler 17.0.7)
+that can be found at the [release page](https://github.com/grimme-lab/crest/releases),
+of this repository.
+Simply unpack the binary and add it to your *PATH* variable.
+```bash
+tar -xvzf crest.tgz
+```
+
+Also make sure that you have correctly installed and sourced the [`xtb`](https://github.com/grimme-lab/xtb) program before attempting any calculations with `crest`.
+
+## Examples
+
+This repository contains several examples for default applications of `crest`.
+
+See [`examples`](examples). To test the installation please try to run [example 0](examples/expl-0).
+
+## Documentation
+
+The `crest` documentation is hosted at [read-the-docs](https://xtb-docs.readthedocs.io/en/latest/crest.html).
+
+## Citations
+
+1. P. Pracht, F. Bohle, S. Grimme, *Phys. Chem. Chem. Phys.*, **2020**, 22, 7169-7192.
+  DOI: [10.1039/C9CP06869D](https://dx.doi.org/10.1039/C9CP06869D)
+
+2. S. Grimme, *J. Chem. Theory Comput.*, **2019**, 155, 2847-2862.
+  DOI: [10.1021/acs.jctc.9b00143](https://dx.doi.org/10.1021/acs.jctc.9b00143)
+
+
+## License
+
+`crest` is distributed in the hope that it will be useful,
+but without any warranty; without even the implied warranty of
+merchantability or fitness for a particular purpose.
+
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diff --git a/examples/README.md b/examples/README.md
new file mode 100644
index 00000000..36bd25ad
--- /dev/null
+++ b/examples/README.md
@@ -0,0 +1,34 @@
+# Example applications of the CREST program
+
+This directory contains several examples for 
+standard applications of the `crest` program.
+
+Each example directory contains a input structure
+(typically called `struc.xyz`) and a bash script
+called `run.sh` that includes some information about
+the example and will execute the calculation upon
+execution.
+
+To run the example scripts simply go to the respective
+directory and execute it from the command line:
+```bash
+./run.sh
+```
+
+It is assumed that the `xtb` and `crest` binaries
+are present in the *PATH* variable as such.
+The `run.sh` scripts will check for this, however.
+
+
+## Examples
+
+0. *dry run* of the `crest` program
+1. default conformational search (iMTD-GC)
+2. example for different CMD settings
+3. sorting an ensemble file (CREGEN)
+4. constrained conformational sampling
+5. standalone optimization along a trajectory
+6. NCI sampling mode (iMTD-NCI)
+7. protonation site sampling
+8. modified protonation site sampling
+9. tautomer sampling
diff --git a/examples/expl-0/run.sh b/examples/expl-0/run.sh
new file mode 100755
index 00000000..881b7737
--- /dev/null
+++ b/examples/expl-0/run.sh
@@ -0,0 +1,27 @@
+#!/bin/bash
+
+xtbin='xtb'
+crst='crest'
+
+command -v $xtbin >/dev/null 2>&1 || { echo >&2 "Cannot find xtb binary. Exit."; exit 1; }
+command -v $crst >/dev/null 2>&1 || { echo >&2 "Cannot find crest binary. Exit."; exit 1; }
+
+if [ $xtbin == 'xtb' ]
+ then
+    $crst struc.xyz -dry
+ else
+    $crst struc.xyz -dry -xnam $xtbin
+ fi
+
+# Before starting any calculation, settings
+# can be checked with the '-dry' flag.
+# This will only print a summary about the
+# selected settings and thresholds to the
+# consol and check for the xtb binary.
+#
+# Every time the input file (struc.xyz) is
+# something else than 'coord', a file called
+# 'coord' will be (over-)written, containing
+# the atomic coordinates in Bohr. CREST will
+# then continue to use and overwrite this
+# coord file for all further calculations.
diff --git a/examples/expl-0/struc.xyz b/examples/expl-0/struc.xyz
new file mode 100644
index 00000000..4297fe9a
--- /dev/null
+++ b/examples/expl-0/struc.xyz
@@ -0,0 +1,14 @@
+12
+
+C          1.00510       -0.04436        0.07729
+C          2.52196       -0.10014        0.05638
+C          3.03386       -1.52959       -0.04885
+O          4.45512       -1.53382       -0.04957
+H          0.66450        0.99293        0.15400
+H          0.60392       -0.59767        0.93240
+H          0.58435       -0.47325       -0.83778
+H          2.92490        0.36854        0.96213
+H          2.90338        0.49174       -0.78421
+H          2.68484       -2.01184       -0.96764
+H          2.69552       -2.12845        0.80244
+H          4.74911       -1.01511       -0.81774
diff --git a/examples/expl-1/run.sh b/examples/expl-1/run.sh
new file mode 100755
index 00000000..015ccee7
--- /dev/null
+++ b/examples/expl-1/run.sh
@@ -0,0 +1,27 @@
+#!/bin/bash
+
+xtbin='xtb'
+crst='crest'
+
+command -v $xtbin >/dev/null 2>&1 || { echo >&2 "Cannot find xtb binary. Exit."; exit 1; }
+command -v $crst >/dev/null 2>&1 || { echo >&2 "Cannot find crest binary. Exit."; exit 1; }
+
+if [ $xtbin == 'xtb' ]
+ then
+    $crst struc.xyz -ewin 2.0
+ else
+    $crst struc.xyz -ewin 2.0 -xnam $xtbin
+ fi
+
+
+# This will execute a conformational search with default settings
+# for the 1-propanol molecule.
+# The energy window is set to 2.0 kcal/mol with the '-ewin' flag
+# (instead of the default 6.0 kcal/mol window)
+# Within this window there should be 4 conformers for 1-propanol
+# in the gas phase.
+# The 4 unique conformers can be found in the file 'crest_conformers.xyz'.
+# All degenerate conformers (rotamers, pseudo-enantiomers) of the 4 structures
+# can be found in the file 'crest_rotamers.xyz'
+
+
diff --git a/examples/expl-1/struc.xyz b/examples/expl-1/struc.xyz
new file mode 100644
index 00000000..4297fe9a
--- /dev/null
+++ b/examples/expl-1/struc.xyz
@@ -0,0 +1,14 @@
+12
+
+C          1.00510       -0.04436        0.07729
+C          2.52196       -0.10014        0.05638
+C          3.03386       -1.52959       -0.04885
+O          4.45512       -1.53382       -0.04957
+H          0.66450        0.99293        0.15400
+H          0.60392       -0.59767        0.93240
+H          0.58435       -0.47325       -0.83778
+H          2.92490        0.36854        0.96213
+H          2.90338        0.49174       -0.78421
+H          2.68484       -2.01184       -0.96764
+H          2.69552       -2.12845        0.80244
+H          4.74911       -1.01511       -0.81774
diff --git a/examples/expl-2.5/run.sh b/examples/expl-2.5/run.sh
new file mode 100755
index 00000000..2215a633
--- /dev/null
+++ b/examples/expl-2.5/run.sh
@@ -0,0 +1,29 @@
+#!/bin/bash
+
+xtbin='xtb'
+crst='crest'
+
+command -v $xtbin >/dev/null 2>&1 || { echo >&2 "Cannot find xtb binary. Exit."; exit 1; }
+command -v $crst >/dev/null 2>&1 || { echo >&2 "Cannot find crest binary. Exit."; exit 1; }
+
+if [ $xtbin == 'xtb' ]
+ then
+    $crst struc.xyz -ewin 2.0 -quick -prop ohess
+ else
+    $crst struc.xyz -ewin 2.0 -quick -prop ohess -xnam $xtbin
+ fi
+
+# Some further calculations can be added automatically
+# after the conformer search with the '-prop' command.
+# In the above example, after searching for the
+# conformers of 1-propanol, each conformer is optimized
+# again and frequencies are calculated (ohess).
+# The conformer ensemble is then re-ranked with free
+# energies from RRHO contributions.
+#
+# There are also some different 'quick'-modes to run
+# the conformational search with reduced settings.
+# With these modes the conformational space will be
+# explored less extensively, but it will speed up
+# the calculation. ('-quick','-squick','-mquick')
+
diff --git a/examples/expl-2.5/struc.xyz b/examples/expl-2.5/struc.xyz
new file mode 100644
index 00000000..4297fe9a
--- /dev/null
+++ b/examples/expl-2.5/struc.xyz
@@ -0,0 +1,14 @@
+12
+
+C          1.00510       -0.04436        0.07729
+C          2.52196       -0.10014        0.05638
+C          3.03386       -1.52959       -0.04885
+O          4.45512       -1.53382       -0.04957
+H          0.66450        0.99293        0.15400
+H          0.60392       -0.59767        0.93240
+H          0.58435       -0.47325       -0.83778
+H          2.92490        0.36854        0.96213
+H          2.90338        0.49174       -0.78421
+H          2.68484       -2.01184       -0.96764
+H          2.69552       -2.12845        0.80244
+H          4.74911       -1.01511       -0.81774
diff --git a/examples/expl-2/run.sh b/examples/expl-2/run.sh
new file mode 100755
index 00000000..e2da43e9
--- /dev/null
+++ b/examples/expl-2/run.sh
@@ -0,0 +1,30 @@
+#!/bin/bash
+
+xtbin='xtb'
+crst='crest'
+
+command -v $xtbin >/dev/null 2>&1 || { echo >&2 "Cannot find xtb binary. Exit."; exit 1; }
+command -v $crst >/dev/null 2>&1 || { echo >&2 "Cannot find crest binary. Exit."; exit 1; }
+
+if [ $xtbin == 'xtb' ]
+ then
+    $crst struc.xyz -ewin 2.0 -g h2o -gfn2 -T 4
+ else
+    $crst struc.xyz -ewin 2.0 -g h2o -gfn2 -T 4 -xnam $xtbin
+ fi
+
+
+# This will execute a conformational search with some manually changed
+# settings for the 1-propanol molecule.
+# The GBSA implicit solvation model for H2O is employed with the
+# '-g' flag.
+# Furthermore, the use of GFN2-xTB is requested explicitly ('-gfn2')
+# and the program is ordered to use 4 CPU threads ('-T').
+# For a 1-propanol the conformers in implicit solvation are the
+# same as in the gas phase, but the relative energies should
+# differ significantly.
+# Unique conformers can be found in the file 'crest_conformers.xyz'.
+# All degenerate conformers (rotamers, pseudo-enantiomers)
+# can be found in the file 'crest_rotamers.xyz'
+
+
diff --git a/examples/expl-2/struc.xyz b/examples/expl-2/struc.xyz
new file mode 100644
index 00000000..4297fe9a
--- /dev/null
+++ b/examples/expl-2/struc.xyz
@@ -0,0 +1,14 @@
+12
+
+C          1.00510       -0.04436        0.07729
+C          2.52196       -0.10014        0.05638
+C          3.03386       -1.52959       -0.04885
+O          4.45512       -1.53382       -0.04957
+H          0.66450        0.99293        0.15400
+H          0.60392       -0.59767        0.93240
+H          0.58435       -0.47325       -0.83778
+H          2.92490        0.36854        0.96213
+H          2.90338        0.49174       -0.78421
+H          2.68484       -2.01184       -0.96764
+H          2.69552       -2.12845        0.80244
+H          4.74911       -1.01511       -0.81774
diff --git a/examples/expl-3/run.sh b/examples/expl-3/run.sh
new file mode 100755
index 00000000..00d10ba9
--- /dev/null
+++ b/examples/expl-3/run.sh
@@ -0,0 +1,24 @@
+#!/bin/bash
+
+xtbin='xtb'
+crst='crest'
+
+command -v $xtbin >/dev/null 2>&1 || { echo >&2 "Cannot find xtb binary. Exit."; exit 1; }
+command -v $crst >/dev/null 2>&1 || { echo >&2 "Cannot find crest binary. Exit."; exit 1; }
+
+$crst struc.xyz -cregen xtb.trj -ewin 100.0
+
+
+# The sorting routine from the CREST conformational search can be
+# used as a standalone to sort any .xyz or .trj ensemble file.
+# The above command will sort the file xtb.trj according to
+# its energy and determine duplicate structures.
+# Two files are written analogous to 'crest_conformers.xyz'
+# and 'crest_rotamers.xyz'.
+# The new file 'crest_ensemble.xyz' will contain only unique
+# structures from xtb.trj, while the new file 'xtb.trj.sorted'
+# is just a sorted version of the original file (without the
+# -ewin flag the default 6.0 kcal/mol window will be used)
+# The routine requires a reference structure which is given
+# by 'struc.xyz'.
+
diff --git a/examples/expl-3/struc.xyz b/examples/expl-3/struc.xyz
new file mode 100644
index 00000000..38692b20
--- /dev/null
+++ b/examples/expl-3/struc.xyz
@@ -0,0 +1,14 @@
+   12
+FINAL HEAT OF FORMATION =    -1.651323
+ C     1.625257    -0.262628    -0.323273
+ C     0.518221     0.706221    -0.335177
+ C    -0.859313    -0.005477    -0.327969
+ H    -1.683026     0.654493    -0.607965
+ H    -0.974493    -0.754480    -1.061658
+ O    -1.171503    -0.423846     1.012985
+ H    -0.837975     0.254126     1.683603
+ H     0.615912     1.428650     0.457852
+ H     0.597843     1.325129    -1.321583
+ H     1.504113    -0.866659     0.564875
+ H     2.639815     0.049302    -0.353007
+ H     1.502315    -1.001480    -1.109649
diff --git a/examples/expl-3/xtb.trj b/examples/expl-3/xtb.trj
new file mode 100644
index 00000000..3299a137
--- /dev/null
+++ b/examples/expl-3/xtb.trj
@@ -0,0 +1,700 @@
+12
+ energy: -1.629564241025 gnorm: 0.000113350403 xtb: 6.2.2 (89a525f)   !mtd1
+c           1.53648186970011    -0.56011339020012     0.12875854000020
+c           0.71156272809985     0.64005448549977    -0.29251203220000
+c          -0.69209985700011     0.59004082799978     0.29706728279980
+h          -0.64548898310024     0.58581159309989     1.39260758420008
+h          -1.28389637169998     1.47157066540003     0.01629766849974
+o          -1.40209608370006    -0.56855227450021    -0.08081479000000
+h          -1.45086351409983    -0.63040405009998    -1.06227037799981
+h           1.21354305130004     1.57107642199978     0.00308663929983
+h           0.64019101169983     0.68031197700022    -1.38670739749992
+h           1.65321728849988    -0.59703079300021     1.21321138939994
+h           2.53623642799975    -0.54939098639996    -0.31107975810017
+h           1.05195720880020    -1.49082727710001    -0.17097349589985
+12
+ energy: -1.642244239592 gnorm: 0.110638392028 xtb: 6.2.2 (89a525f)   !mtd1
+c           1.77848006814652    -0.50202508937518     0.16020914741177
+c           0.70735637062331     0.65851564913335    -0.12731716824741
+c          -0.70521061437189     0.39328384935263     0.34801994201362
+h          -0.70155342713506     0.06941847609742     1.39206474968364
+h          -1.18953642350702     1.43969958879376     0.36760733680604
+o          -1.63520646733288    -0.42848568371421    -0.45427313297775
+h          -1.81066902944799    -1.20337289776772     0.06629037843261
+h           1.05497293759682     1.58512313163768     0.31317456994293
+h           0.67076279748102     0.84644672717544    -1.23211171103949
+h           2.76199113102190    -0.10068914901133     0.31676161849241
+h           1.67463793894312    -1.27029751671006    -0.57195835010449
+h           1.63196019301442    -0.91068260920295     1.12694330997799
+12
+ energy: -1.644095048085 gnorm: 0.131511503131 xtb: 6.2.2 (89a525f)   !mtd1
+c           1.54887998028745    -0.45289018570871     0.02880374056948
+c           0.71220607971498     0.78864039075458     0.15181927864927
+c          -0.79347606532435     0.39988837030191     0.36776974101614
+h          -0.99568459781209     0.16307789856684     1.39075551334989
+h          -1.49490278634342     1.30936020950559     0.09474510602642
+o          -1.32980300696555    -0.66211167147448    -0.39957601922570
+h          -1.21202841644358    -0.43581308726660    -1.31878936194789
+h           1.05483191678188     1.36692353719255     0.96725281722152
+h           0.92429429897284     1.38621899766339    -0.79749230467469
+h           1.11534504222332    -1.19499868227198    -0.73745758217582
+h           1.46808316953658    -1.02080965655843     1.02544481885686
+h           2.66926590950092    -0.36555778378638    -0.28903180301317
+12
+ energy: -1.636001850071 gnorm: 0.135384383167 xtb: 6.2.2 (89a525f)   !mtd1
+c           1.55684283807472    -0.43604264738953     0.05472612718237
+c           0.67903350905134     0.81156821859983     0.19476480629901
+c          -0.80159733148271     0.26290989525318     0.43440644416264
+h          -0.80096282979241    -0.33411850469276     1.25791569095988
+h          -1.49283940482549     1.18708384938902     0.61889675996537
+o          -1.22647444436850    -0.50697408025631    -0.66216318866890
+h          -2.14373756207909    -0.81827937637993    -0.53725593376017
+h           1.13734651295643     1.39779299508074     0.95337682330965
+h           0.64892154492896     1.42850135727328    -0.76562760969880
+h           1.05110572281622    -1.35399993086980     0.25025887715415
+h           2.40727812490400    -0.41354508477786     0.70514067568230
+h           2.09565946434933    -0.54234800735009    -0.86041394107592
+12
+ energy: -1.642064131398 gnorm: 0.120179100876 xtb: 6.2.2 (89a525f)   !mtd1
+c           1.71711155082266    -0.38054362941784     0.06108490716577
+c           0.59213029271383     0.72817065165572    -0.09784509896926
+c          -0.70599263942794     0.25908946260978     0.56533392399391
+h          -0.46307009874333    -0.36165931571815     1.33263702568164
+h          -1.31141343143456     1.16440810831158     0.93522031902891
+o          -1.54097608708476    -0.49507059629021    -0.39567804555029
+h          -1.09922416708471    -0.53487602234576    -1.29133661370419
+h           0.82887830182913     1.68454892147655     0.33051910246958
+h           0.46884176446393     0.79624122280223    -1.21199449995824
+h           2.22900973203302    -0.51544393330139    -0.88953399746242
+h           1.32749237638850    -1.36772708707401     0.33866444933253
+h           2.42344850640282    -0.21914477084228     0.87908934447352
+12
+ energy: -1.641089136771 gnorm: 0.095868830445 xtb: 6.2.2 (89a525f)   !mtd1
+c           1.52016626393876    -0.45865441198674    -0.13479000504689
+c           0.64458088237936     0.83907739968369     0.00309547591601
+c          -0.76504753168159     0.49629006644297     0.39645129293914
+h          -0.83968740706362     0.23970831992603     1.44147127373371
+h          -1.52728977152449     1.28066394019180     0.05183390925138
+o          -1.26480688815433    -0.66650536219474    -0.26247467568554
+h          -1.24521518035707    -1.45291111771728     0.40255709897496
+h           1.17519490825928     1.47208173481835     0.74295905024731
+h           0.59756332798817     1.36352960068886    -0.96409469349109
+h           2.64274967209621    -0.29180491472283     0.04611205169302
+h           1.41181176931429    -0.80621563186458    -1.20437971454843
+h           1.20195442593307    -1.40870643331336     0.42553679500141
+12
+ energy: -1.640963837819 gnorm: 0.096687388058 xtb: 6.2.2 (89a525f)   !mtd1
+c           1.59315580484332    -0.33912173556364    -0.40697428718582
+c           0.68152993774592     0.62906046487905     0.39022411937856
+c          -0.84536052637946     0.60007401835239    -0.03803623918729
+h          -1.43396062508983     1.26014334444121     0.67684728067077
+h          -1.00304501968801     1.00687787136294    -1.04771966117787
+o          -1.36381473999190    -0.74889910936661     0.05621358820343
+h          -0.97836039230615    -1.35638600819141     0.78327982231293
+h           0.72547179590667     0.38302529541933     1.52013092427705
+h           1.20583233254558     1.56982046990833     0.20371110350067
+h           2.29665087856527     0.08299582023580    -1.07244338974466
+h           0.97364209292663    -1.00977813406405    -0.89214804361074
+h           2.24497139950239    -0.96109725242286     0.13990076260898
+12
+ energy: -1.637312165366 gnorm: 0.119745373326 xtb: 6.2.2 (89a525f)   !mtd1
+c           1.91133594909067    -0.04913790365045    -0.54260345437376
+c           0.74680218994685     0.21639286893216     0.46924646202511
+c          -0.72388119331819     0.29541813601404    -0.19333602638614
+h          -1.09722815744165     1.34448971031285     0.03710595653177
+h          -0.68409893981535     0.17282787503416    -1.22229661787256
+o          -1.78745136645095    -0.50385242439524     0.31009821996485
+h          -2.20549355159232    -0.17982943238300     1.13553295375473
+h           0.78755602146423    -0.72122624810652     1.12449652733763
+h           0.83202755662025     1.09258068630994     1.07863563581287
+h           1.65931566571358     0.47884015903745    -1.48875776510552
+h           2.22420335704199    -1.09235029383224    -0.79525306041132
+h           2.87158664786781     0.48630019782342    -0.31632916993057
+12
+ energy: -1.640073986761 gnorm: 0.143550137017 xtb: 6.2.2 (89a525f)   !mtd1
+c           1.98567504289686     0.34686642920142    -0.43410181975397
+c           0.69029419446237    -0.19118598544302     0.34522728277633
+c          -0.74786302784654    -0.15377596233465    -0.37054179760724
+h          -0.84458542551695     0.73717818914931    -1.07894332855616
+h          -0.88169960394728    -0.96267534154318    -0.96630077841112
+o          -1.88155379577552    -0.05999474395143     0.51661140989505
+h          -1.62133348028701     0.47368262657921     1.25018985547573
+h           0.82316017802090    -1.24262606134979     0.70272994528965
+h           0.65918230478210     0.40206003959378     1.18078275600221
+h           1.86889904464069     1.38201994157826    -0.85497114339263
+h           2.21289039477110    -0.32568496911814    -1.30200078141802
+h           2.96108405683890     0.33403395331534     0.12697828584424
+12
+ energy: -1.635958127729 gnorm: 0.126299010221 xtb: 6.2.2 (89a525f)   !mtd1
+c           1.92991643562496     0.47104443991235    -0.37989819993733
+c           0.70881322458065    -0.25384009737416     0.33756192823526
+c          -0.72687502651298    -0.34225100873693    -0.34208065364821
+h          -0.79060668360924     0.15390977383613    -1.39562846817148
+h          -1.06053835277027    -1.32171024944469    -0.53578116196127
+o          -1.80151140365017     0.07341474461849     0.49465513487211
+h          -1.73910130777997     1.00818555113370     0.75474024021376
+h           1.13483636148131    -1.28667646838266     0.47235072512310
+h           0.53959398033712     0.10954057887216     1.29765118747271
+h           1.95533456758194     1.49972931042829    -0.21298526330024
+h           1.74061033324899     0.34066246222989    -1.39322599071756
+h           2.85474994218987    -0.01050044122033    -0.20341183899817
+12
+ energy: -1.641608449475 gnorm: 0.093537042571 xtb: 6.2.2 (89a525f)   !mtd1
+c           1.84978313234835     0.47891950209241    -0.33746744038121
+c           0.70267747303413    -0.31857874824402     0.27436412601966
+c          -0.72772458053052    -0.36574940338105    -0.36099223926219
+h          -0.91914357539661     0.15973767296556    -1.37052379091260
+h          -1.01490751033025    -1.38690278010512    -0.63849173833814
+o          -1.74085450786701     0.16533261648629     0.51269874128896
+h          -1.41289753729261     1.03158017064008     0.93833924042056
+h           1.00540670354491    -1.42389323625543     0.31444629116609
+h           0.60084724984352    -0.10500317021935     1.33365750289360
+h           1.41758737677911     1.41742663014927    -0.78673377494346
+h           2.22182083737781    -0.08197423856194    -1.23680553923562
+h           2.77410747912183     0.62945712225262     0.32376251850371
+12
+ energy: -1.643947019120 gnorm: 0.069700928004 xtb: 6.2.2 (89a525f)   !mtd1
+c           1.93239890167384     0.32813336076681    -0.48157706202679
+c           0.71867295671978    -0.16571051695072     0.42208919526002
+c          -0.67594118467636    -0.24127533106001    -0.29095012740518
+h          -0.65823412598407     0.52836177725480    -1.04384422068819
+h          -0.86769511509011    -1.15150463684852    -0.89487620117837
+o          -1.85147765111486    -0.05405607276759     0.44059146908171
+h          -1.99300612848248     0.92469191517787     0.70640455139278
+h           0.93836215283753    -1.11754556439189     1.00662914937348
+h           0.56882936255843     0.56488839604089     1.25491373311745
+h           2.34357358765938     1.19218715245985     0.06726506576146
+h           1.55282789060596     0.69933298202789    -1.44741601464858
+h           2.76994042656860    -0.40495593461861    -0.63692937752266
+12
+ energy: -1.642266153154 gnorm: 0.111355067067 xtb: 6.2.2 (89a525f)   !mtd1
+c           1.88342570820298    -0.03036773932284    -0.33088153154257
+c           0.63757885130816     0.60451634669561     0.20975506489155
+c          -0.70353768158905     0.07470966422087    -0.31698870005197
+h          -1.19836269575278     0.71987286351510    -0.95945204898181
+h          -0.43637823519545    -0.69582844345384    -1.12019381012984
+o          -1.69186129056078    -0.62964894268527     0.49955487390057
+h          -1.78382783197878    -0.14072644888345     1.33192743579351
+h           0.59383808253017     0.52643804757388     1.29717956134615
+h           0.64632150513175     1.69176242588257     0.01146035484201
+h           1.98400819476504    -0.96034089395114     0.15204711122732
+h           2.74606365402857     0.57227436091053    -0.28365758321658
+h           1.77288109110764    -0.24359499504576    -1.36232034798823
+12
+ energy: -1.637481785939 gnorm: 0.125537543373 xtb: 6.2.2 (89a525f)   !mtd1
+c           1.62994440948674    -0.24859303773697    -0.02862474445531
+c           0.53842453737160     0.86490908178884    -0.33382289837703
+c          -0.92428574128614     0.26919380014550    -0.30317551566082
+h          -1.68297163047510     0.99731236618328    -0.10654285739185
+h          -1.30872161560334    -0.01156919849907    -1.37306324138874
+o          -1.05740336550605    -0.86240337973652     0.60772110113419
+h          -1.22495977871493    -0.51184512216389     1.46900224082686
+h           0.43947550381297     1.51488532944346     0.48097079469199
+h           0.82984395862539     1.51724930944835    -1.18958790191435
+h           1.89810854866511    -0.87203531322446    -0.95501773186127
+h           1.17497062744275    -0.92082483481303     0.75616680145631
+h           2.56670345603980     0.19747085339658     0.48603413664938
+12
+ energy: -1.640836348719 gnorm: 0.085911121681 xtb: 6.2.2 (89a525f)   !mtd1
+c           1.71898858609572    -0.23399586339519    -0.00059635640398
+c           0.50558958048640     0.69431111617420    -0.44879603263757
+c          -0.99211580654646     0.32025549597429    -0.18218223057016
+h          -1.59195188985800     1.16348642544373     0.19199059786499
+h          -1.59613452134546    -0.04326278719694    -1.07783091711346
+o          -1.14860253068986    -0.74391848993179     0.63955440523547
+h          -0.70289169486908    -0.50204148792757     1.46962540263809
+h           0.73547962554474     1.66654444037882    -0.09773903417709
+h           0.57135174098042     0.77155623462044    -1.60188635606084
+h           2.59618637344091     0.30831457462463     0.36429980537410
+h           2.02703113441678    -0.77057441040969    -0.86817161799798
+h           1.45273194089028    -1.00102558372417     0.72854339526864
+12
+ energy: -1.651323154115 gnorm: 0.110161340119 xtb: 6.2.2 (89a525f)   !mtd1
+c           1.62525743352917    -0.26262798249881    -0.32327254085351
+c           0.51822062974243     0.70622057842715    -0.33517719180672
+c          -0.85931277462237    -0.00547732532841    -0.32796941443398
+h          -1.68302601173426     0.65449331139709    -0.60796490374079
+h          -0.97449342409622    -0.75447959384568    -1.06165841236214
+o          -1.17150281627233    -0.42384587812755     1.01298541645205
+h          -0.83797489015277     0.25412644096849     1.68360291860439
+h           0.61591150429127     1.42865016832725     0.45785165559369
+h           0.59784308971783     1.32512931187207    -1.32158327316984
+h           1.50411301433567    -0.86665877427113     0.56487501267974
+h           2.63981510909999     0.04930222050162    -0.35300729028440
+h           1.50231467823088    -1.00148018636516    -1.10964945801747
+12
+ energy: -1.640601643833 gnorm: 0.129226415453 xtb: 6.2.2 (89a525f)   !mtd1
+c           1.60533032931606    -0.29980277617135    -0.36048181444914
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+ energy: -1.639666668903 gnorm: 0.065687534480 xtb: 6.2.2 (89a525f)   !mtd1
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+ energy: -1.639709079780 gnorm: 0.073960438506 xtb: 6.2.2 (89a525f)   !mtd1
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+ energy: -1.648595764374 gnorm: 0.081409612836 xtb: 6.2.2 (89a525f)   !mtd1
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+ energy: -1.631349571555 gnorm: 0.087484236299 xtb: 6.2.2 (89a525f)   !mtd1
+c           1.14607037718789     0.76837756931402    -0.66836034045774
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+c           1.29706441549241     0.72319722188022    -0.59203995881183
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+ energy: -1.636385266477 gnorm: 0.080849379348 xtb: 6.2.2 (89a525f)   !mtd1
+c           1.39867228749153     0.71439371413643    -0.61686186587722
+c           0.32139623821506    -0.34539588929124    -0.75741803301922
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+h          -1.12298532790841    -1.51127079836366     0.20741548941578
+o          -0.70098425332805     0.14674624250896     1.35520900495802
+h          -0.24742064662037    -0.46477080276208     2.02335689939414
+h           0.14033543721930    -0.21596862460299    -1.85601255540714
+h           0.79746090917188    -1.33467142002625    -0.65322492286890
+h           2.42900621780179     0.38564067230763    -0.79524704661906
+h           1.36682598173388     1.24450299701426     0.30468419698734
+h           1.35162218042564     1.52273200147950    -1.33878957058677
diff --git a/examples/expl-4/run.sh b/examples/expl-4/run.sh
new file mode 100755
index 00000000..7f62e3c2
--- /dev/null
+++ b/examples/expl-4/run.sh
@@ -0,0 +1,32 @@
+#!/bin/bash
+
+xtbin='xtb'
+crst='crest'
+
+command -v $xtbin >/dev/null 2>&1 || { echo >&2 "Cannot find xtb binary. Exit."; exit 1; }
+command -v $crst >/dev/null 2>&1 || { echo >&2 "Cannot find crest binary. Exit."; exit 1; }
+
+if [ $xtbin == 'xtb' ]
+ then
+    $crst struc.xyz -constrain 1-4
+    $crst struc.xyz -cinp .xcontrol.sample
+ else
+    $crst struc.xyz -constrain 1-4
+    $crst struc.xyz -cinp .xcontorl.sample -xnam $xtbin
+ fi
+
+
+# Constraint conformational sampling is possible by
+# providing the constrainment info as a file
+# via the '-cinp' flag.
+# For detailed information about the constraining
+# options see the online documentation of
+# CREST and xTB.
+# However, a dummy constraining file '.xcontrol.sample'
+# can be written by CREST with a seperate call using
+# The '-constrain <atoms>' flag.
+# In the above example the carbon atoms and the oxygen
+# atom of 1-propanol (atoms 1-4) will be constrained.
+# In the resulting "ensemble" only conformers resulting
+# from different OH dihedral angles will be present
+# (2 conformers total)
diff --git a/examples/expl-4/struc.xyz b/examples/expl-4/struc.xyz
new file mode 100644
index 00000000..4297fe9a
--- /dev/null
+++ b/examples/expl-4/struc.xyz
@@ -0,0 +1,14 @@
+12
+
+C          1.00510       -0.04436        0.07729
+C          2.52196       -0.10014        0.05638
+C          3.03386       -1.52959       -0.04885
+O          4.45512       -1.53382       -0.04957
+H          0.66450        0.99293        0.15400
+H          0.60392       -0.59767        0.93240
+H          0.58435       -0.47325       -0.83778
+H          2.92490        0.36854        0.96213
+H          2.90338        0.49174       -0.78421
+H          2.68484       -2.01184       -0.96764
+H          2.69552       -2.12845        0.80244
+H          4.74911       -1.01511       -0.81774
diff --git a/examples/expl-5/run.sh b/examples/expl-5/run.sh
new file mode 100755
index 00000000..f9a722ac
--- /dev/null
+++ b/examples/expl-5/run.sh
@@ -0,0 +1,22 @@
+#!/bin/bash
+
+xtbin='xtb'
+crst='crest'
+
+command -v $xtbin >/dev/null 2>&1 || { echo >&2 "Cannot find xtb binary. Exit."; exit 1; }
+command -v $crst >/dev/null 2>&1 || { echo >&2 "Cannot find crest binary. Exit."; exit 1; }
+
+if [ $xtbin == 'xtb' ]
+ then
+    $crst -mdopt xtb.trj
+ else
+    $crst -mdopt xtb.trj -xnam $xtbin
+ fi
+
+
+# A ensemble file (or MD trajectory) can also
+# be optimized in a standalone application
+# of CREST using the '-mdopt' flag.
+# The optimized structures are written to a
+# file called 'crest_ensemble.xyz', but will
+# not be sorted in any way.
diff --git a/examples/expl-5/xtb.trj b/examples/expl-5/xtb.trj
new file mode 100644
index 00000000..3299a137
--- /dev/null
+++ b/examples/expl-5/xtb.trj
@@ -0,0 +1,700 @@
+12
+ energy: -1.629564241025 gnorm: 0.000113350403 xtb: 6.2.2 (89a525f)   !mtd1
+c           1.53648186970011    -0.56011339020012     0.12875854000020
+c           0.71156272809985     0.64005448549977    -0.29251203220000
+c          -0.69209985700011     0.59004082799978     0.29706728279980
+h          -0.64548898310024     0.58581159309989     1.39260758420008
+h          -1.28389637169998     1.47157066540003     0.01629766849974
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+h           1.85867710561858     1.05359403956297    -0.03120683370517
+h           2.11641528143485     0.67009942533409    -1.77763256917380
+12
+ energy: -1.639073375900 gnorm: 0.069721909887 xtb: 6.2.2 (89a525f)   !mtd1
+c           1.60729458228060     0.08247434141475    -1.12203497454577
+c           0.29104359495568     0.49087035663288    -0.49959889088551
+c          -0.18621811890099    -0.28738320857720     0.71919655822500
+h           0.04590299522216    -1.38434197029646     0.61443569712967
+h           0.33692405931369    -0.01643267851515     1.64391159441596
+o          -1.57377456232151    -0.31506945668916     0.95426953652492
+h          -2.08385013491986     0.52833556593232     1.12665061323536
+h           0.29791648940197     1.54834644775352    -0.35093969405459
+h          -0.51147060035418     0.49028807101437    -1.20234028859261
+h           1.59769886732269    -0.99265749196932    -0.95860859424622
+h           2.44505520598682     0.46891280475819    -0.50673227037874
+h           1.88435460625484     0.49019258440274    -2.14854308875658
+12
+ energy: -1.646840024135 gnorm: 0.077804363666 xtb: 6.2.2 (89a525f)   !mtd1
+c           1.69164466907673     0.26632983828378    -0.95096541841407
+c           0.15616992680515     0.25204248684717    -0.66561330237232
+c          -0.27513394596190    -0.57190556654943     0.56663250541701
+h          -0.46920526314267    -1.59469030812645     0.24735423827851
+h           0.36693972376960    -0.72685405405701     1.39878220743987
+o          -1.47988414886857    -0.00920301042600     1.08790371113434
+h          -1.38122899391305     0.85051095076285     1.52735777868319
+h          -0.30616783584172     1.27743030744487    -0.66951098044568
+h          -0.37121995209426    -0.09221224663503    -1.56014664583245
+h           2.10482490048032    -0.68094630224867    -0.66891093117807
+h           2.20208738782405     0.98401073403220    -0.30771307355612
+h           1.95279110394013     0.70734446537863    -1.93256699057792
+12
+ energy: -1.645306018939 gnorm: 0.083329492720 xtb: 6.2.2 (89a525f)   !mtd1
+c           1.56785400556210     0.52360282927737    -0.73199147224133
+c           0.19669525737295    -0.08239157976922    -0.82942823812590
+c          -0.52098636853219    -0.76930889844293     0.40601572945701
+h          -1.43112571515480    -1.36713574172069     0.08018617717826
+h           0.21159185046511    -1.40132482112871     0.97116071385615
+o          -1.15631478506938     0.24101117442945     1.23942821402431
+h          -0.60264665731339     1.00879938556919     1.12916181595979
+h          -0.51040623462954     0.81146417649918    -0.94556193868973
+h           0.10893715311910    -0.65711605542335    -1.76061055158201
+h           2.28150958207685    -0.27340141096074    -0.84728288715095
+h           1.69304592836436     0.90035782793543     0.28252236222517
+h           1.73592974928818     1.35017144877515    -1.45376834224690
+12
+ energy: -1.639843405869 gnorm: 0.064845200850 xtb: 6.2.2 (89a525f)   !mtd1
+c           1.32245991138278     0.75953371864993    -0.63067729865434
+c           0.18461143218894    -0.20136694287050    -1.01095469372988
+c          -0.77111592983150    -0.65793152670384     0.25540559828490
+h          -1.78917861225720    -0.58815736670934    -0.09172632764515
+h          -0.63956742931678    -1.71134796321819     0.55758700706417
+o          -0.68994911887133     0.16305060906377     1.40635661672226
+h          -0.05316563890810    -0.26642419982814     2.00132372514545
+h          -0.25801903883691     0.08969179449528    -2.00608208497979
+h           0.70678635121326    -1.06291048731668    -1.37293790908229
+h           1.67099347317931     0.78728601870541     0.40987502380331
+h           0.91830531483368     1.78058367451860    -0.76840086830655
+h           2.24826436471622     0.59553159779535    -1.22303524784850
+12
+ energy: -1.639666668903 gnorm: 0.065687534480 xtb: 6.2.2 (89a525f)   !mtd1
+c           1.10730344486843     0.89462166305622    -0.75046498353124
+c           0.43152405104887    -0.50847468153678    -0.81392572701943
+c          -0.79248863504742    -0.35694050841568     0.10707431613543
+h          -1.33948931633649     0.49390414489006    -0.25506308829839
+h          -1.49389203282426    -1.18694209321944     0.02363094519080
+o          -0.64462701106050    -0.05027907742203     1.49242763046524
+h           0.04939199327383    -0.61904252787728     1.93148732723998
+h           0.10183532705957    -0.64078928743004    -1.85152177215313
+h           1.00488072496675    -1.43037304905946    -0.71663635873151
+h           1.83048602081808     0.96627987636995     0.06156317909420
+h           0.44220746016528     1.69504937698732    -0.43665769199741
+h           1.78407880955114     1.27822099030162    -1.51182011310559
+12
+ energy: -1.641699771425 gnorm: 0.078397503606 xtb: 6.2.2 (89a525f)   !mtd1
+c           1.10973082774674     0.86486227904317    -0.56255324393817
+c           0.39834772302138    -0.49885233516564    -0.76852990531051
+c          -0.87927576666156    -0.43671968365831     0.01846523751196
+h          -1.51274103701534     0.33777159748133    -0.48798324699263
+h          -1.49946279279158    -1.37169615419247     0.16531509801071
+o          -0.54427030327692     0.08972631575259     1.27082261104722
+h           0.18964877665173    -0.36048587084058     1.82309718067573
+h           0.24853224946665    -0.82231881308379    -1.82091177512522
+h           1.10706888925814    -1.21413846855600    -0.25273368554601
+h           2.22541216897979     0.81544658437663    -0.81199321430391
+h           1.00988461435388     0.94275924746855     0.52580228521922
+h           0.51417970399989     1.70900144265903    -0.99180362600344
+12
+ energy: -1.639709079780 gnorm: 0.073960438506 xtb: 6.2.2 (89a525f)   !mtd1
+c           1.34037739016810     0.90700261304690    -0.83140379437442
+c           0.43714683150739    -0.30227195569347    -0.68910225837332
+c          -0.95454136396700    -0.42545615438829     0.06363289648983
+h          -1.76314961684125     0.27130315626613    -0.16946731788242
+h          -1.35516766150940    -1.43523231401628     0.01347560795852
+o          -0.78411432657917    -0.08132761347894     1.44322542645257
+h          -0.13614764127058    -0.68023659967845     1.91895091073017
+h           0.29097401656908    -0.83696119947105    -1.62787793620779
+h           1.04335801798567    -0.97396825446758    -0.01403112750170
+h           2.26635585948315     0.49543987078873    -1.27469901858875
+h           1.68845995781550     1.25954292868764     0.12198978907709
+h           1.00039767336069     1.80358515627825    -1.33241729609284
+12
+ energy: -1.639024885906 gnorm: 0.069435749336 xtb: 6.2.2 (89a525f)   !mtd1
+c           1.37571987487065     0.89654478108028    -0.75545490347809
+c           0.36675595268115    -0.32199207033237    -0.77030809902779
+c          -0.92360496628690    -0.48636253094488     0.13794183115403
+h          -1.79158446070830    -0.05425100926497    -0.41157803425649
+h          -1.31642729029187    -1.51106578213446     0.14025887597124
+o          -0.78849020863893    -0.01060483583278     1.46108431861247
+h          -0.06316481550633    -0.44894649772914     1.95699252154978
+h           0.20484122061059    -0.52280723268006    -1.80587010605204
+h           0.98770893229189    -1.14409205331945    -0.39539227335844
+h           2.36690148082555     0.42646463357653    -0.98697897063399
+h           1.58165983342283     1.51484064266077     0.11000259650959
+h           1.12484551107954     1.62456374002937    -1.52905939882048
+12
+ energy: -1.648595764374 gnorm: 0.081409612836 xtb: 6.2.2 (89a525f)   !mtd1
+c           1.22428613469146     0.81890925258857    -0.64546292693381
+c           0.46590313269032    -0.50539264435323    -0.72579128411663
+c          -0.80723064884457    -0.35810884094205     0.04025820369257
+h          -1.45788440822294     0.42556313222865    -0.43782944223061
+h          -1.40397654509389    -1.26033607504698    -0.20177078735506
+o          -0.76278201479051    -0.08234935855166     1.45035862868445
+h          -0.25539511094538     0.72736347514856     1.49182460477499
+h           0.22041857444747    -0.72811709992798    -1.78251816396388
+h           1.03780393290306    -1.41103435830692    -0.35684215995268
+h           1.92377893227101     1.01117657950417    -1.51894042316657
+h           1.92646905237951     0.85160630502090     0.19736296998943
+h           0.51303751890313     1.63982656181351    -0.56836507768708
+12
+ energy: -1.631349571555 gnorm: 0.087484236299 xtb: 6.2.2 (89a525f)   !mtd1
+c           1.14607037718789     0.76837756931402    -0.66836034045774
+c           0.44357832799385    -0.54378171953048    -0.79240012684068
+c          -0.83043829871890    -0.19182779238993     0.02529891962292
+h          -1.22212993146340     0.78750591195937    -0.24237305059707
+h          -1.63202614844494    -0.92387703573101     0.01424800704078
+o          -0.46892362559414    -0.05324923005434     1.41785362298573
+h          -1.26550933112521    -0.41513052121254     1.83506033136205
+h           0.03756365297269    -0.66285091942034    -1.81201601844770
+h           0.98867136108537    -1.43101730336540    -0.35493785556439
+h           2.18223509921988     0.64502660636832    -0.34980326681925
+h           0.67813056473857     1.20951133414142     0.18740214504569
+h           1.12969054737438     1.34951107139674    -1.56727438985830
+12
+ energy: -1.647035616221 gnorm: 0.081342362207 xtb: 6.2.2 (89a525f)   !mtd1
+c           1.29706441549241     0.72319722188022    -0.59203995881183
+c           0.39575630984126    -0.54426483762175    -0.73411873991835
+c          -0.86457334075739    -0.23495851609211     0.00569539470345
+h          -1.44356006209983     0.56084048172586    -0.53067142836337
+h          -1.40134505274833    -1.21481255216610    -0.04809278073350
+o          -0.73743789546605     0.06990776194417     1.37466914886691
+h          -0.13946117577377    -0.51962440616299     1.90818304736510
+h           0.16122603261523    -0.75707710036079    -1.78613567391846
+h           0.97030425028258    -1.34427213796623    -0.28930980943073
+h           1.99813011819941     0.86425284009363    -1.46549943292867
+h           1.80638265102311     0.91595103833180     0.38962246992746
+h           0.67839086237109     1.60144346691619    -0.81293431262838
+12
+ energy: -1.636385266477 gnorm: 0.080849379348 xtb: 6.2.2 (89a525f)   !mtd1
+c           1.39867228749153     0.71439371413643    -0.61686186587722
+c           0.32139623821506    -0.34539588929124    -0.75741803301922
+c          -0.97158260061882    -0.43198192230077     0.05795864671708
+h          -1.89739850618403    -0.09239223288863    -0.39621959533756
+h          -1.12298532790841    -1.51127079836366     0.20741548941578
+o          -0.70098425332805     0.14674624250896     1.35520900495802
+h          -0.24742064662037    -0.46477080276208     2.02335689939414
+h           0.14033543721930    -0.21596862460299    -1.85601255540714
+h           0.79746090917188    -1.33467142002625    -0.65322492286890
+h           2.42900621780179     0.38564067230763    -0.79524704661906
+h           1.36682598173388     1.24450299701426     0.30468419698734
+h           1.35162218042564     1.52273200147950    -1.33878957058677
diff --git a/examples/expl-6/run.sh b/examples/expl-6/run.sh
new file mode 100755
index 00000000..d507701b
--- /dev/null
+++ b/examples/expl-6/run.sh
@@ -0,0 +1,27 @@
+#!/bin/bash
+
+xtbin='xtb'
+crst='crest'
+
+command -v $xtbin >/dev/null 2>&1 || { echo >&2 "Cannot find xtb binary. Exit."; exit 1; }
+command -v $crst >/dev/null 2>&1 || { echo >&2 "Cannot find crest binary. Exit."; exit 1; }
+
+if [ $xtbin == 'xtb' ]
+ then
+    $crst struc.xyz -nci
+ else
+    $crst struc.xyz -nci -xnam $xtbin
+ fi
+
+
+# This will execute the NCI sampling mode of CREST of the
+# water trimer with default settings.
+# A wall-potential is automatically generated and added to
+# the calculation to prevent dissociation.
+# The NCI mode is a special case of the constrained sampling.
+# Just like the regular conformational search unique conformers
+# can be found in the file 'crest_conformers.xyz'.
+# All degenerate conformers (rotamers, pseudo-enantiomers)
+# can be found in the file 'crest_rotamers.xyz'
+
+
diff --git a/examples/expl-6/struc.xyz b/examples/expl-6/struc.xyz
new file mode 100644
index 00000000..5553af95
--- /dev/null
+++ b/examples/expl-6/struc.xyz
@@ -0,0 +1,11 @@
+    9
+FINAL HEAT OF FORMATION =     0.000000
+ H    -1.091354     2.083948     0.561412
+ O    -0.873213     1.360333    -0.037725
+ H    -1.126153    -0.540943     0.037240
+ H     0.094609     1.245770     0.037306
+ O     1.614744     0.076014    -0.037729
+ O    -0.741528    -1.436357    -0.037711
+ H    -1.259101    -1.987119     0.561339
+ H     2.350402    -0.096756     0.561513
+ H     1.031565    -0.704748     0.037192
diff --git a/examples/expl-7/run.sh b/examples/expl-7/run.sh
new file mode 100755
index 00000000..d1341045
--- /dev/null
+++ b/examples/expl-7/run.sh
@@ -0,0 +1,21 @@
+#!/bin/bash
+
+xtbin='xtb'
+crst='crest'
+
+command -v $xtbin >/dev/null 2>&1 || { echo >&2 "Cannot find xtb binary. Exit."; exit 1; }
+command -v $crst >/dev/null 2>&1 || { echo >&2 "Cannot find crest binary. Exit."; exit 1; }
+
+if [ $xtbin == 'xtb' ]
+ then
+    $crst struc.xyz -protonate
+ else
+    $crst struc.xyz -protonate -xnam $xtbin
+ fi
+
+
+# This command will create protomers of the uracil molecule.
+# The default energy window for this application is 30 kcal/mol
+# Only 3 structures should remain in the gas phase at the
+# default GFN2-xTB level.
+# The structures can be found in the file 'protonated.xyz'
diff --git a/examples/expl-7/struc.xyz b/examples/expl-7/struc.xyz
new file mode 100644
index 00000000..73524a28
--- /dev/null
+++ b/examples/expl-7/struc.xyz
@@ -0,0 +1,14 @@
+12
+ energy: -24.614946947602 gnorm: 0.000456827525 xtb: 6.2.2 (89a525f)
+O           1.01382029544030     0.03880681993718     0.26260657568622
+C           2.21194959420030     0.00777551853774     0.13894624850894
+N           2.97633014247497     1.15928881874167     0.06760158128732
+C           4.33128423994495     1.14641376546424    -0.07421492522129
+C           5.02090106234646    -0.00303350704424    -0.15435476958224
+C           4.32754207903802    -1.27903972647711    -0.09166688984675
+O           4.83244816077160    -2.37420082989590    -0.15422059425404
+N           2.94450163810970    -1.14763022456257     0.05629094590508
+H           2.46829084494664     2.03038084438831     0.12488082938105
+H           4.81038312241915     2.11362921965719    -0.11757996835012
+H           6.09011013882395    -0.02137897779485    -0.26646726330202
+H           2.41547828301905    -2.01176145142300     0.10488837035251
diff --git a/examples/expl-8/run.sh b/examples/expl-8/run.sh
new file mode 100755
index 00000000..d28b597c
--- /dev/null
+++ b/examples/expl-8/run.sh
@@ -0,0 +1,26 @@
+#!/bin/bash
+
+xtbin='xtb'
+crst='crest'
+
+command -v $xtbin >/dev/null 2>&1 || { echo >&2 "Cannot find xtb binary. Exit."; exit 1; }
+command -v $crst >/dev/null 2>&1 || { echo >&2 "Cannot find crest binary. Exit."; exit 1; }
+
+if [ $xtbin == 'xtb' ]
+ then
+    $crst struc.xyz -protonate -swel Cs+
+ else
+    $crst struc.xyz -protonate -swel Cs+ -xnam $xtbin
+ fi
+
+# In a modified version of the protonation tool
+# other ionization adducts can be created
+# (only mono nuclear ions)
+# To do this, the flag '-swel' (short for switch element)
+# is used to indicate the new ion and its charge,
+# e.g., Na+, Ca2+, Li+, etc.
+#
+# As a example the alpha-D-glucose-Cs+ adducts
+# will be created at the GFN2-xTB level with the above command.
+# The adducts can be found in the file 'protonated.xyz'
+
diff --git a/examples/expl-8/struc.xyz b/examples/expl-8/struc.xyz
new file mode 100644
index 00000000..a3c58227
--- /dev/null
+++ b/examples/expl-8/struc.xyz
@@ -0,0 +1,26 @@
+   24
+FINAL HEAT OF FORMATION =     0.000000
+ O    -1.240000     0.500286     0.389534
+ O    -3.422179    -1.988021    -1.200876
+ O    -1.030343    -2.500198     1.371244
+ O    -0.269585    -1.376682    -2.050459
+ O     0.714096     0.825174    -0.948699
+ O    -4.564244     0.596025    -1.237038
+ C    -2.604750    -1.434635    -0.186435
+ C    -1.275745    -2.232516     0.002738
+ C    -2.309462     0.069148    -0.458819
+ C    -0.090913    -1.462394    -0.648941
+ C     0.038626    -0.020969    -0.037264
+ C    -3.562580     0.927621    -0.299600
+ H    -3.175049    -1.514611     0.751562
+ H    -1.394054    -3.206789    -0.495459
+ H    -1.941229     0.164323    -1.490086
+ H     0.840456    -2.024192    -0.479114
+ H     0.639496    -0.057270     0.885117
+ H    -3.985456     0.780616     0.699514
+ H    -3.317920     1.993716    -0.382206
+ H    -4.113958    -1.329897    -1.403262
+ H    -1.021769    -1.655987     1.868817
+ H     0.187245    -0.582574    -2.396515
+ H     1.659435     0.569359    -1.034662
+ H    -4.311180     0.903728    -2.134995
diff --git a/examples/expl-9/run.sh b/examples/expl-9/run.sh
new file mode 100755
index 00000000..a487ef16
--- /dev/null
+++ b/examples/expl-9/run.sh
@@ -0,0 +1,27 @@
+#!/bin/bash
+
+xtbin='xtb'
+crst='crest'
+
+command -v $xtbin >/dev/null 2>&1 || { echo >&2 "Cannot find xtb binary. Exit."; exit 1; }
+command -v $crst >/dev/null 2>&1 || { echo >&2 "Cannot find crest binary. Exit."; exit 1; }
+
+if [ $xtbin == 'xtb' ]
+ then
+    $crst struc.xyz -tautomerize -ewin 10.0
+ else
+    $crst struc.xyz -tautomerize -ewin 10.0 -xnam $xtbin
+ fi
+
+# The -tautomerize flag can be used to request
+# a screening of prototropic tautomers.
+# The structures are build from a sequence of
+# protonating and deprotonating steps of the
+# (neutral) input structure.
+# In the above example this procedure is
+# performed on the guanine molecule to get
+# the gas phase tautomers at GFN2-xTB level.
+# Within the 10 kcal/mol window 5 tautomers
+# should remain at this level.
+# The structures can be found in 'tautomers.xyz'.
+
diff --git a/examples/expl-9/struc.xyz b/examples/expl-9/struc.xyz
new file mode 100644
index 00000000..725a04d3
--- /dev/null
+++ b/examples/expl-9/struc.xyz
@@ -0,0 +1,18 @@
+16
+ energy: -31.983681788270 gnorm: 0.000372144832 xtb: 6.2.2 (89a525f)
+N           1.46226284012671     0.18335744247169    -0.07855270314916
+C           1.31781205014203    -1.15293393777405     0.05955064599303
+C           1.54055132778996    -2.13428714261960    -0.91007075980005
+C           1.98029754954570    -1.74761862944617    -2.21865239727883
+N           2.10914370306048    -0.33402358897783    -2.27674973147307
+C           1.86775867472018     0.54390043382692    -1.26343764079100
+N           1.27680953207984    -3.36757233307534    -0.37748854905490
+C           0.91461226786592    -3.14740906594264     0.84460715972356
+N           0.91768716624572    -1.81594469141732     1.17440471889163
+O           2.23471850070944    -2.39670706107528    -3.20454497820690
+N           2.11460025487082     1.85836120568312    -1.49845077783225
+H           0.67952040591559    -1.39514835256529     2.05664466916869
+H           0.63659476510547    -3.91144927326480     1.54245387480526
+H           2.43918920019300     0.01672894983906    -3.16809193535854
+H           1.78950116764777     2.49655065642122    -0.79277065540295
+H           2.15173216814906     2.19392916334893    -2.44513710915798