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专业: 理论和计算化学

[求助] 求助，gromacs跑nve能量为神马不恒定？已有1人参与

求大神指教，为神马跑NVE的时候，能量不恒定，还降低呢？NVE设置如下，不知哪里有错?

constraints       = h-bonds
constraint_algorithm =  LINCS
lincs_iter = 2 ; accuracy of LINCS
lincs_order = 4 ; also related to accuracy
integrator       =  md
dt                =  0.002 ; ps !
nsteps             =  250000000  ; 500 ns
nstxout          =  50000
nstvout          =  100000
nstfout          =  100000
nstlog             =  10000
nstenergy          =  50000
nstxtcout          =  50000
nstlist          =  10
ns_type          =  grid
coulombtype       =  PME-Switch
vdw_type          =  Shift
rvdw_switch       = 0.8
DispCorr          =  no
rlist             =  1.2
rcoulomb          =  1.0
rvdw             =  1.0
pbc                = xyz
optimize_fft       = yes
nstcomm          = 1
comm-grps          = system
; Berendsen temperature coupling is on
tcoupl             =  no
tc-grps          =  system
tau_t             =  0.1 ;  0.1  0.1
ref_t             =  300;  298  298
; Energy monitoring
energygrps       =  system
; Semiisotropic pressure coupling is now on
;Pcoupl             =  Berendsen
;Pcoupltype       =  isotropic
;tau_p             =  1    ; 1    ; 5    5    5    5
;compressibility    =  4.5e-5  ;4.5e-5 ; 4.5e-5 0    0    0
;ref_p             =  1.0    ; 1.0 ; 1.0 0    0    0
; Generate velocites is on at 300K.
gen_vel          =  yes
gen_temp          =  300
gen_seed          =  173529

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