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标题: 跑低共熔溶剂的黏度重复性差 [打印本页]

作者
Author: 二饼妹 时间: 2020-12-28 17:12
标题: 跑低共熔溶剂的黏度重复性差
跑了很多次低共熔溶剂在某一温度下的黏度，相同的参数、步骤、时间下，跑出来的结果相差较大，想问下各位是什么原因导致的呢？应该怎样去调节呢?用的是NPT，mdp文件如下，10ns~30ns均试过，差别均很大。望大神指点
define =
integrator = md
dt       = 0.001
nsteps    = 2000000
comm-grps  = system
energygrps =
cos-acceleration = 0.05
;
nstxout = 2000
nstvout = 2000
nstfout = 2000
nstlog  = 200
nstenergy = 100
nstxout-compressed = 1000
compressed-x-grps  = system
;
pbc = xyz
cutoff-scheme = Verlet
coulombtype = PME
rcoulomb    = 1.6
vdwtype    = cut-off
rvdw       = 1.6
DispCorr    = EnerPres
;
Tcoupl  = V-rescale
tau_t = 1.0
tc_grps = system
ref_t = 303.15
;
Pcoupl    = Berendsen
pcoupltype = isotropic
tau_p = 1.0
ref_p = 1.01325
compressibility = 4.5e-5
;
gen_vel  = no
gen_temp = 303.15
gen_seed = -1
;
freezegrps  =
freezedim =
constraints = hbonds

作者
Author: sobereva 时间: 2020-12-29 11:54
先做NPT充分令盒子平衡，然后改成NVT，把cos-acceleration设小一点，每次跑较长时间比如50ns，反复做几次，看看重现性如何。另外注意别用此功能有bug的2018.4等版本

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