modified on 4 October 2011 at 13:00 ••• 1,908 views

Development:Qmmm region

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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.