;	User spoel (236)
;	Wed Nov  3 17:12:44 1993
;	Input file
;
title			=  Continue from em
;cpp			= /usr/bin/cpp
;define			=  -DPOSRES
constraints		=  all-bonds
constraint_algorithm	=  lincs
unconstrained_start	=  no
integrator		=  sd

dt                  =  0.002	; ps !
nsteps              =  10000000	; total 20000 ps.

nstcomm             =  1
nstxout             =  500
nstvout             =  500
nstfout             =  500
nstlog              =  500
nstenergy           =  500
nstlist             =  5 ;5 for GROMOS-96 force field, 10 for Gromacs 87 FF
ns_type             =  Grid
rlist               =  1.0
pbc                 = xyz
; OPTIONS FOR WEAK COUPLING ALGORITHMS
; Temperature coupling  
Tcoupl                   = berendsen
; Groups to couple separately
tc-grps                  = system
; Time constant (ps) and reference temperature (K)
tau_t                    = 0.0125; friction coefficient for methane 79.64 /ps     

ref_t               =  298.0
; Energy monitoring
energygrps	    =  MTN
energygrp_table     =  MTN MTN
; Pressure coupling is off
Pcoupl              =  no
Pcoupltype          =  isotropic
tau_p               =  1.0
compressibility     =  4.5e-5
ref_p               =  1.0
; Generate velocites is on at 298 K.
gen_vel             =  no
gen_temp            =  298.0
gen_seed            =  173529
; Options for electrostatics and van der Waals
coulombtype         =  User
rcoulomb            =  1.0
fourierspacing      =  0.12
pme_order           =  1.4
ewald_rtol          =  1e-5
epsilon_r           =  78.5
vdwtype             =  User
rvdw                =  1.4 ; Minimum for GROMOS-96 force field is 1.4
DispCorr            =  EnerPres
table-extension     =  1