gromacs跑完nvt之后分子结构发生变化？ - 计算化学公社

integrator  = md
nsteps    = 1000000
dt       = 0.002
; Output control
nstxout    = 10000
nstvout    = 10000
nstenergy = 10000
nstlog    = 10000
; Bond parameters
continuation          = no
constraint_algorithm = lincs
constraints          = h-bonds
lincs_iter             = 1
lincs_order          = 4
; Neighborsearching
cutoff-scheme = Verlet
ns_type       = grid
nstlist       = 10
rcoulomb       = 1.4
rvdw          = 1.4
; Electrostatics
coulombtype    = PME
pme_order    = 4
fourierspacing  = 0.12
; Temperature coupling is on
tcoupl    = V-rescale
tc-grps    =system
tau_t    = 1.0
ref_t    = 253

; Pressure coupling is off
pcoupl             = no
pcoupltype       = isotropic
tau_p             = 2.0
ref_p             = 10
compressibility    = 4.5e-5
refcoord_scaling = no
; Periodic boundary conditions
pbc    = xyz
DispCorr = EnerPres
gen_vel    = no