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Qmmm_region
Edoardo Apra edited this page Jun 4, 2020
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4 revisions
region < [region1] [region2] [region3] >
This directive specifies active region(s) for optimization, dynamics, frequency, and free energy calculations. Up to three regions can be specified, those are limited to
- "qm" - all quantum atoms some text
- "qmlink" - quantum and link atoms
- "mm_solute" - all classical solute atoms excluding link atoms
- "solute" - all solute atoms including quantum
- "solvent" all solvent atoms
- "mm" all classical solute and solvent atoms, excluding link atoms
- "all" all atoms
Only the first region will be used in dynamics, frequency, and free energy calculations. In the geometry optimizations, all three regions will be optimized using the following optimization methods
if (region.eq."qm") then
method = "bfgs"
else if (region.eq."qmlink") then
method = "bfgs"
else if (region.eq."mm_solute") then
method = "lbfgs"
else if (region.eq."mm") then
method = "sd"
else if (region.eq."solute") then
method = "sd"
else if (region.eq."solvent") then
method = "sd"
else if (region.eq."all") then
method = "sd"
end if
where "bfgs" stands for Broyden–Fletcher–Goldfarb–Shanno (BFGS) optimization method, "lbfgs" limited memory version of quasi-newton, and "sd" simple steepest descent algorithm. These assignments can be potentially altered using method directive.