;


;	User spoel (236)
;	Wed Nov  3 17:12:44 1993
;	Input file
;
title               =  Yo
cpp                 =  /usr/bin/cpp
constraints         =  all-bonds
integrator          =  md



dt                  =  0.002	;ps !






nsteps              =  5000000	; total 10ns.
;nstcomm             =  1
nstxout             =  250
nstvout             =  1000
nstfout             =  0
nstlog              =  100
nstenergy           =  100
nstlist             =  10
ns_type             =  grid
rlist               =  1.0
rcoulomb            =  1.0
rvdw                =  1.0
; Berendsen temperature coupling is on in two groups
tcoupl        = V-rescale    ; modified Berendsen thermostat
tc-grps        = Protein	non-Protein    ; two coupling groups - more accurate
tau_t        = 0.1  		0.1      ; time constant, in ps
ref_t        = 300  		300      ; reference temperature, one for each group, in K
; Energy monitoring
energygrps          =  Protein  SOL
; Isotropic pressure coupling is now on
Pcoupl              =  berendsen
Pcoupltype          = isotropic
tau_p               =  2.75
compressibility     =  4.5e-5
ref_p               =  1.0
; Generate velocites is off at 310 K.
gen_vel             =  no

gen_temp            =  300.0
gen_seed            =  173529


; SIMULATED ANNEALING CONTROL = 
annealing               =  periodic periodic
annealing_npoints        = 3 3
annealing_time          = 0 5000 10000 0 5000 10000
annealing_temp          = 300 500 300 300 500 300