;
;	ragothaman
;	22/01/2007
;	Input file
;
title               =  triple mutant
cpp                 =  /lib/cpp
define              =  -DPOSRES
constraints         =  all-bonds
lincs-iter	    =  4
integrator          =  md
tinit               =  50
dt                  =  0.002	; ps !
nsteps              =  25000	; total 50 ps.
;init_steps	    =  0
nstcomm             =  1
emtol               =  100
emstep              =  0.01
nstxout             =  50000
nstvout             =  50000
nstfout             =  0
nstlog              =  5000
nstenergy           =  1000
nstxtcout	    =  1000
nstlist             =  10
ns_type             =  grid
rlist               =  0.8
coulombtype         =  Generalized-Reaction-Field
rcoulomb            =  1.4
rvdw                =  1.4
epsilon-r           =  80
vdwtype             =  Cut-off
; Berendsen temperature coupling is on in two groups
Tcoupl              =  berendsen
tc-grps		    =  Protein	SOL
tau_t               =  0.1	0.1
ref_t               =  300	300
; Energy monitoring
energygrps	    =  Protein	SOL
; Pressure coupling is on now
Pcoupl              =  berendsen
Pcoupltype          =  isotropic
tau_p               =  1.0
compressibility     =  4.5e-5
ref_p               =  1.0	; in bar
; Generate velocites is on at 300 K.
gen_vel             =  no
gen_temp            =  300.0
gen_seed            =  173529