;
;	User spoel (236)
;	Wed Nov  3 17:12:44 1993
;	Input file
;
title               =  SCNT in water, 300K
cpp                 =  /bin/cpp
define              =  
constraints         =  all-bonds
integrator          =  md
dt                  =  0.002	; ps !
nsteps              =  50000000	; total 60 ns.
nstcomm             =  1
nstxout             =  50000
nstvout             =  50000
nstfout             =  50000
nstxtcout           =  250
nstlog              =  10000
nstenergy           =  1000
nstlist             =  10
ns_type             =  grid
coulombtype         =  PME
rlist               =  1.0
rcoulomb            =  1.0
rvdw                =  1.0
; Berendsen temperature coupling is on in two groups
Tcoupl              =  berendsen
tc-grps		    =  CHO
tau_t               =  0.1		
ref_t               =  300	
; Energy monitoring
energygrps          =  CHO	
; non-equilibrium MD
;freezegrps          =  CNP
;freezedim           =  Y Y Y 
; Isotropic pressure coupling is now on
Pcoupl              =  no
Pcoupltype          =  isotropic
tau_p               =  0.5
compressibility     =  4.5e-5 
ref_p               =  1.0 
; Generate velocites is off at 300 K.
gen_vel             =  no
gen_temp            =  300.0
gen_seed            =  173529