modified on 11 September 2014 at 15:03 ••• 773 views

Release66:QMMM FEP Example

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Example of QM/MM solvation free energy calculation input file

A total of two sampling cycles will be performed with 1000 samples per each cycle

memory total 2000 Mb

 start  clfoh

 permanent_dir  ./perm
 scratch_dir   /scratch


 md
 #this will require topology (clfoh.top) and restart (clfoh_neb.rst) files 
  system clfoh_neb
  cutoff 1.5 qmmm 1.5
  noshake solute
  isotherm
 end

 qmmm
 print low
 nsamples 1000
 ncycles 2
 end

 set qmmm:fep_geom clfoh_neb-s.xyzi clfoh_neb-e.xyzi
 set qmmm:fep_esp  clfoh_neb-s.esp clfoh_neb-e.esp
 set qmmm:fep_lambda 0.0 0.1
 set qmmm:fep_deriv .true.

 task qmmm fep