;
;	User spoel (236)
;	Wed Nov  3 17:12:44 1993
;	Input file
;
title               =  vii
cpp                 =  /usr/bin/cpp
define              =  -DPOSRES
constraints         =  all-bonds
integrator          =  md
dt                  =  0.002	; ps !
nsteps              =  5000	; total 10 ps.
nstcomm             =  1
nstxout             =  250
nstvout             =  1000
nstfout             =  0
nstlog              =  10
nstenergy           =  10
nstlist             =  5
ns_type             =  grid
rlist               =  1.0
rcoulomb            =  1.2
rvdw                =  1.2
fourierspacing	    =  0.12
fourier_nx	    =  0
fourier_ny	    =  0
fourier_nz	    =  0
pme_order	    =  4
ewald_rtol	    =  1e-5			
optimize_fft	    =  yes	

; Berendsen temperature coupling is on in two groups
Tcoupl              =  berendsen
tc-grps		    =  Protein	SOL  NA+ 
tau_t               =  0.1	0.1  0.1
ref_t               =  300	300  300
; Energy monitoring
; Pressure coupling is not on
Pcoupl              =  berendsen
tau_p               =  15.0
ref_p		    =  10.0
compressibility     =  4.5e-5
; Generate velocites is on at 300 K.
gen_vel             =  yes
gen_temp            =  300.0
gen_seed            =  173529