求助蛋白质和聚合物链的真空模拟，跑了80ns聚合物大部分仍然是直链 - 计算化学公社

integrator = md
dt       = 0.001  ; ps
nsteps    = 80000000 ;
comm-grps  = system
refcoord-scaling = com
energygrps =
;
nstxout = 0
nstvout = 0
nstfout = 0
nstlog  = 500
nstenergy = 500
nstxout-compressed = 1000
compressed-x-grps  = system
;
cutoff-scheme = Verlet
pbc          = xyz
coulombtype = PME
rcoulomb    = 1.4
vdwtype    = cut-off
rvdw       = 1.4
rvdw-switch = 1.2
DispCorr    = EnerPres
;
Tcoupl  = V-rescale
tau_t = 2.0
tc-grps = system
ref_t = 310.15
;
Pcoupl    = C-rescale
pcoupltype  = isotropic
tau_p    = 5.0
ref_p    = 1.0
compressibility = 4.5e-5
;
annealing    = single
annealing-npoints = 3
annealing-time  = 0  20000  30000
annealing-temp  = 310  350  310
constraints = hbonds

sobereva 发表于 2025-11-24 03:04
给聚合物中的一些原子之间加上弱谐振势，或者加外力，驱使聚合物收缩。并且温度越高原子动能越大越容易克服 ...