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tonylee33

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应助: 1 (幼儿园)
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虫号: 1620653
注册: 2012-02-16
性别: GG
专业: 固体力学

[求助] 隐式水溶液不能用NPT吗已有1人参与

做了个模拟，隐式水，加了个压强的coupling，用的是MTTK的方法。但是模拟跑出来的结果，盒子不停的缩小，最后体系就崩溃了。求高手给点意见？是不是说隐式水本身就不能用NPT模拟呢？

先谢谢诸位。

; OPTIONS FOR ELECTROSTATICS AND VDW
; Method for doing electrostatics
coulombtype             = cut-off
rcoulomb-switch       = 0.8
rcoulomb                = 1.2
; Relative dielectric constant for the medium and the reaction field
epsilon_r             = 2
epsilon_rf             = 0
; Method for doing Van der Waals
vdw-type                = cut-off
; cut-off lengths
rvdw-switch             = 0.8
rvdw                   = 1.2
; SIMULATED ANNEALING
; Type of annealing for each temperature group (no/single/periodic)
annealing             = single
; Number of time points to use for specifying annealing in each group
annealing-npoints       = 4
; List of times at the annealing points for each group
annealing-time          = 0 10 20 30
; Temp. at each annealing point, for each group.
annealing-temp          = 10 100 200 300
; Temperature coupling is on
tcoupl                = nose-hoover  ; nose-hoover thermostat
tc-grps                = System          ; coupling groups - more accurate
tau_t                   = 5                         ; time constant, in ps
ref_t                   = 300                   ; reference temperature, one for each group, in K
pcoupl                = MTTK                ; Pressure coupling on in NPT
pcoupltype       = isotropic          ; uniform scaling of box vectors
tau_p                   = 5                         ; 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
; Periodic boundary conditions
pbc                      = xyz                   ; 3-D PBC
; Dispersion correction
DispCorr             = EnerPres       ; account for cut-off vdW scheme

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