share/tutor/speptide/full.mdp

   1 ;
   2 ;       User spoel (236)
   3 ;       Wed Nov  3 17:12:44 1993
   4 ;       Input file
   5 ;
   6 title               =  Yo
   7 cpp                 =  /lib/cpp
   8 constraints         =  all-bonds
   9 integrator          =  md
  10 tinit               =  0.0
  11 dt                  =  0.002    ; ps !
  12 nsteps              =  5000     ; total 10 ps.
  13 nstcomm             =  1
  14 nstxout             =  250
  15 nstvout             =  1000
  16 nstfout             =  0
  17 nstlog              =  100
  18 nstenergy           =  100
  19 nstlist             =  10
  20 ns_type             =  grid
  21 deltagrid           =  2
  22 rlist               =  1.0
  23 rcoulomb            =  1.0
  24 rvdw                =  1.0
  25 ; Temperature coupling is on in two groups
  26 Tcoupl              =  yes
  27 tc-grps             =  Protein  SOL
  28 tau_t               =  0.1      0.1
  29 ref_t               =  300      300
  30 ; Energy monitoring
  31 energygrps          =  Protein  SOL
  32 ; Pressure coupling is now on
  33 Pcoupl              =  isotropic
  34 tau_p               =  0.5
  35 compressibility     =  4.5e-5
  36 ref_p               =  1.0
  37 ; Generate velocites is off at 300 K.
  38 gen_vel             =  no
  39 gen_temp            =  300.0
  40 gen_seed            =  173529
  41