gromacs复健记录:
参考原文在这里:
狭缝中水分子模拟的力场文件(gromacs)/狭缝中水分子行为的分子模拟(gromacs)
上一篇在这里:
狭缝中水分子扩散
拓扑文件构建:
石墨烯力场参数参照原文,水分子换成了tip3p模型,拓扑文件写在了一个文件里面,反正也不长
[atomtypes]
写在一起,其他的按顺序写就好了
; top file
[defaults]
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
1 2 yes 0.5 0.8333
[atomtypes]
; name bond_type mass charge ptype sigma epsilon
CG cg 12.0110 0.0000 A 3.3999670E-01 3.598240E-01
OW 8 16.00 0.0000 A 3.15061e-01 6.36386e-01
HW 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
[nonbond_params]
; i j func c6 c12
CG CG 1 0 0
[ moleculetype ]
; molname nrexcl
SOL 2
[ atoms ]
; id at type res nr res name at name cg nr charge mass
1 OW 1 SOL OW 1 -0.834 16.00000
2 HW 1 SOL HW1 1 0.417 1.00800
3 HW 1 SOL HW2 1 0.417 1.00800
#ifndef FLEXIBLE
[ settles ]
; OW funct doh dhh
1 1 0.09572 0.15139
[ exclusions ]
1 2 3
2 1 3
3 1 2
#else
[ bonds ]
; i j funct length force_constant
1 2 1 0.09572 502416.0 0.09572 502416.0
1 3 1 0.09572 502416.0 0.09572 502416.0
[ angles ]
; i j k funct angle force_constant
2 1 3 1 104.52 628.02 104.52 628.02
#endif
[ moleculetype ]
; molname nrexcl
GRA 1
[ atoms ]
; id at type res nr res name at name cg nr charge mass
1 CG 1 GRA C 1 0.000 12.0110
[System]
water in graphene channel 1nm
[Molecules]
GRA 4828
SOL 8000
能量最小化&NVT模拟:
参数基本照抄,考虑到计算量和我有限的配置,花4小时先模拟5ns看看效果,时间不够可以再续
模拟参数如下
; min.mdp
integrator = steep
emtol = 1000
emstep = 0.01
nsteps = 100000
nstlist = 1
cutoff-scheme = Verlet
ns_type = grid
coulombtype = PME
rlist = 1.6
rcoulomb = 1.6
rvdw = 1.6
pbc = xyz
freezegrps = GRA
freezedim = Y Y Y
; nvt.mdp
integrator = md
nsteps = 2500000
dt = 0.002
nstxout = 5000
nstvout = 5000
nstenergy = 500
nstlog = 5000
nstxtcout = 5000
continuation = no
constraint_algorithm = lincs
constraints = h-bonds
ns_type = grid
nstlist = 10
cutoff-scheme = Verlet
rlist = 1.2
rcoulomb = 1.2
rvdw = 1.2
coulombtype = PME
pme_order = 4
fourierspacing = 0.16
tcoupl = Nose-Hoover
tc-grps = system
tau_t = 0.5
ref_t = 298
pcoupl = no
pbc = xyz
periodic-molecules = yes
ewald-geometry = 3d
DispCorr = EnerPres
gen_vel = yes
gen_temp = 300
gen_seed = -1
freezegrps = GRA
freezedim = Y Y Y
模拟出现空腔,密度分布图也可以看出空腔存在,原文里给出的原因是水分子数量不够,增加水分子数目可以改善,不过我选用另一种方法,在Z轴两端加墙,教程里建议添加石墨烯模型充当墙的作用,但gromacs自带
wall
命令可以实现这个功能,挖个坑下次填
另外,原文里说298K条件下水没有进入狭缝中,在我的体系里是顺利进去了的,不确定是不是水模型的原因 --> 狭缝中水分子扩散的问题(gromacs)
再另外,原文的水分子密度分析我觉得不严谨甚至是有问题的,挖坑下次填 --> 狭缝中水分子行为的分子模拟数目分析(gromacs)