gmxpbsa_dev 2.1.2

MM/PBSA binding free energy calculation dev version This version GMXPBSA-2.1.2_devel contains some new features with respect to GMXPBSA-2.1.2:

1. possibility to keep a number of water molecule to be used in the binding free energy calculation. This in case you want to exploit this approach: http://pubs.acs.org/doi/abs/10.1021/ct400045d

2. fix a bug when using pbs queue manager. On the cluster the OMP threads should be = 1. Normally to fix the issue it is enough to set:

export OMP_NUM_THREADS=1

before to run the scripts. For some unknown reason on some cluster this trick does not work. With this devel version we force mdrun to use only one tread (-ntomp 1)