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;
;	NVE test run
;
title = Dynamique de BPTI
cpp = /lib/cpp
constraints = none
integrator = md
dt = 0.001	; ps !
nsteps = 10000	; total 10 ps.
nstcomm = -1
comm-mode = ANGULAR
nstxout = 50
nstvout = 1000
nstfout = 0
nstlog = 100
nstenergy = 100
nstlist = 1
ns_type = simple
rlist = 0.0
rcoulomb = 0.0
rvdw = 0.0
; Berendsen temperature coupling is on in two groups
Tcoupl = no
;Tcoupl = berendsen
tc-grps	=
tau_t =
ref_t =
; Energy monitoring
energygrps = Protein
; Isotropic pressure coupling is now on
Pcoupl = no
; Generate velocites is off at 300 K.
gen_vel = no
gen_temp = 0.0
gen_seed = 173529

pbc = no