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|
;
; Run control:
;
constraints = all-bonds
integrator = steep
dt = 0.002 ; ps
nsteps = 50000; total 100 ps
;
; Energy Minimization:
;
emtol = 100
;
; Neighbor searching:
;
nstlist = 5
ns_type = grid
rlist = 1.4 ; nm
;
; Output control:
;
nstcomm = 1
nstxout = 0
nstvout = 0
nstfout = 0
nstlog = 100
nstenergy = 100
nstxout-compressed = 500
compressed-x-precision = 1000
compressed-x-grps = CG
energygrps = CG
;
; Electrostatics
;
coulombtype = User
pme_order = 4
fourierspacing = 0.1 ; nm
fourier_nx = 0
fourier_ny = 0
fourier_nz = 0
rcoulomb = 1.4 ; nm
ewald_rtol = 1e-5
;
; VdW
;
vdwtype = User
rvdw = 1.4 ; nm
;
; Tables:
;
energygrp_table = CG CG
;
; Temperature & Pressure coupling:
;
tcoupl = Berendsen
tc-grps = CG
tau_t = 0.1 ; ps
ref_t = 300 ; K
pcoupl = no ; fixed box size
;
; Velocity generation:
;
gen_vel = yes
gen_temp = 300 ; K
gen_seed = -1
|
