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](clfoh.top) and restart [clfoh_neb.rst](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-s.xyzi) [clfoh_neb-e.xyzi](clfoh_neb-e.xyzi)
  set qmmm:fep_esp  [clfoh_neb-s.esp](clfoh_neb-s.esp) [clfoh_neb-e.esp](clfoh_neb-e.esp)
  set qmmm:fep_lambda 0.0 0.1
  set qmmm:fep_deriv .true.
 
  task qmmm fep