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                 =  /usr/bin/cpp
   8 constraints         =  all-bonds
   9 integrator          =  md
  10 dt                  =  0.002    ; ps !
  11 nsteps              =  5000     ; total 10 ps.
  12 nstcomm             =  1
  13 nstxout             =  250
  14 nstvout             =  1000
  15 nstfout             =  0
  16 nstlog              =  100
  17 nstenergy           =  100
  18 nstlist             =  10
  19 ns_type             =  grid
  20 rlist               =  1.0
  21 rcoulomb            =  1.0
  22 rvdw                =  1.0
  23 ; Berendsen temperature coupling is on in two groups
  24 Tcoupl              =  berendsen
  25 tc-grps             =  Protein  SOL
  26 tau_t               =  0.1      0.1
  27 ref_t               =  300      300
  28 ; Energy monitoring
  29 energygrps          =  Protein  SOL
  30 ; Isotropic pressure coupling is now on
  31 Pcoupl              =  berendsen
  32 Pcoupltype          = isotropic
  33 tau_p               =  0.5
  34 compressibility     =  4.5e-5
  35 ref_p               =  1.0
  36 ; Generate velocites is off at 300 K.
  37 gen_vel             =  no
  38 gen_temp            =  300.0
  39 gen_seed            =  173529
  40