;title			=	FWS
cpp			=	/usr/bin/cpp
;define			=	-DPOSRES
constraints		=	all-bonds
integrator		=	md
dt			=	0.002
nsteps			=	10000
nstxout 		=	250
nstvout			=	1000
nstlist			=	10
ns_type			=	grid
rlist			=	1.0
coulombtype		=	PME
rcoulomb		=	1.0
;vdwtype			=	cut­off
rvdw			=	1.4
fourierspacing		=	0.12
fourier_nx		=	0
fourier_ny		=	0
fourier_nz		=	0
pme_order		=	4
ewald_rtol		=	1e­5
optimize_fft		=	yes
emtol			=	1000.0
emstep			=	0.01
Tcoupl			=	berendsen
tau_t			=	0.1
tc_grps			= 	protein non-protein
ref_t			=	310
P_coupl			=	berendsen
pcoupltype		=	isotropic
tau_p			=	0.3
compressibility		=	5e­5