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标题: gromacs运行退火出现Parameter "tc-grps" doubly defined错误 [打印本页]

作者
Author: Tyzhang 时间: 2022-3-15 12:25
标题: gromacs运行退火出现Parameter "tc-grps" doubly defined错误
蛋白体系，0-200ps由300K升到320K，随后在320K下模拟，mdp文件如下，运行后出现
ERROR 1 [file npt-nopr-md.mdp, line 31]:
  Parameter "tc-grps" doubly defined
请各位帮忙看看哪里出了问题？

integrator             = md
dt                      = 0.002
nsteps                = 500000 ; 1000 ps

nstxout                = 500
nstvout                = 500
nstfout                = 500
nstenergy             = 500
nstlog                = 500
energygrps             = Protein Non-Protein

tc-grps  = Protein  Non-Protein
annealing = single  single
annealing_npoints = 2 2
annealing_time = 0 200 0 200
annealing_temp = 300 320 300 320

nstlist                = 5
ns-type                = Grid
pbc                   = xyz
rlist                   = 1.0

coulombtype             = PME
pme_order             = 4
fourierspacing          = 0.16
rcoulomb                = 1.0
vdw-type                = Cut-off
rvdw                   = 1.0

Tcoupl                = v-rescale
tc-grps                = Protein  Non-Protein
tau_t                   = 0.1    0.1
ref_t                   = 300    300

DispCorr                = EnerPres

Pcoupl                = Parrinello-Rahman
Pcoupltype             = Isotropic
tau_p                   = 2.0
compressibility       = 4.5e-5
ref_p                   = 1.0

gen_vel                = no

constraints             = h-bonds
continuation          = yes
constraint_algorithm    = lincs
lincs_iter             = 1
lincs_order             = 4

作者
Author: 牧生 时间: 2022-3-15 13:26
tc-grps 出现了两次

作者
Author: Tyzhang 时间: 2022-3-15 14:32

牧生发表于 2022-3-15 13:26
tc-grps 出现了两次

谢谢！！如您所讲tc-grps删除了，可以运行了。

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