标题: NPT grompp指令后显示npt.mdf文件出现一处错误 [打印本页] 作者Author: FHFH 时间: 2022-6-27 21:36 标题: NPT grompp指令后显示npt.mdf文件出现一处错误 title = CHARMM NPT equilibration
define = -DPOSRES ; position restrain the protein
; Parameters describing what to do, when to stop and what to save
integrator = md ; leap-frog integrator
dt = 0.002 ; 2 fs
nsteps = 50000 ; 2 * 50000 = 100 ps
nstenergy = 500 ; save energy and temperature every 1.0 ps
; periodic boundary condition
pbc = xyz
continuation = yes
; Pressure coupling is on
pcoupl = C-rescale ; Pressure coupling on in NPT
pcoupltype = isotropic ; Uniform scaling of box vectors
tau_p = 1.0 ; time constant, in ps
ref_p = 1.0 ; reference pressure, in bar
compressibility = 4.5e-5 ; isothermal compressibility of water, bar^-1
refcoord_scaling = com
; Keep system temperature fluctuating physically correct
tcoupl = V-rescale ; modified Berendsen thermostat
tc-grps = system ; coupling groups
tau_t = 0.1 ; time constant, in ps
ref_t = 300 ; reference temperature, one for each group, in K
; Settings that make sure we run with parameters in harmony with the selected force-field
constraints = h-bonds ; bonds involving H are constrained
rcoulomb = 1.2 ; short-range electrostatic cutoff (in nm)
rvdw = 1.2 ; short-range van der Waals cutoff (in nm)
vdw-modifier = Force-switch ; spcecific CHARMM
rvdw_switch = 1.0 ;
DispCorr = EnerPres ; account for cut-off vdw scheme
coulombtype = PME ; Particle Mesh Ewald for long-range electrostatics
fourierspacing = 0.15 ; grid spacing for FFT
报错： ERROR 1 [file input/npt-charmm.mdp, line 38]:
Invalid enum 'C-rescale' for variable pcoupl, using 'No'
Next time use one of: 'No' 'Berendsen' 'Parrinello-Rahman' 'Isotropic'
'MTTK' 作者Author: Frozen-Penguin 时间: 2022-6-27 21:46
好像比较早的版本不能用C-rescale控制压强作者Author: sobereva 时间: 2022-6-27 21:51
2021版开始才能用C-rescale作者Author: FHFH 时间: 2022-6-27 21:56