share/tutor/speptide/em.mdp

   1 ;
   2 ;       User spoel (236)
   3 ;       Wed Nov  3 17:12:44 1993
   4 ;       Input file
   5 ;
   6 cpp                 =  /lib/cpp
   7 define              =  -DFLEX_SPC
   8 constraints         =  none
   9 integrator          =  steep
  10 nsteps              =  100
  11 ;
  12 ;       Energy minimizing stuff
  13 ;
  14 emtol               =  2000
  15 emstep              =  0.01
  16
  17 nstcomm             =  1
  18 ns_type             =  grid
  19 deltagrid           =  2
  20 rlist               =  1
  21 rcoulomb            =  1.0
  22 rvdw                =  1.0
  23 Tcoupl              =  no
  24 Pcoupl              =  no
  25 gen_vel             =  no