求助：在进行nvt时报错提示总势能太高

学不会太难啦

我使用的是gromos54A7力场，在进行nvt时出现了以下错误。

Fatal error:
Step 0: The total potential energy is 2.01494e+17, which is extremely high.
The LJ and electrostatic contributions to the energy are 2.01494e+17 and
-3.41276e+06, respectively. A very high potential energy can be caused by
overlapping interactions in bonded interactions or very large coordinate
values. Usually this is caused by a badly- or non-equilibrated initial
configuration, incorrect interactions or parameters in the topology.

出现这个错误之后我对系统再次进行能量最小化，进行了两次仍然出现同样的错误


这是我进行能量最小化的mdp文件：
integrator          =  steep
nsteps              =  10000
emtol               =  2
emstep              =  0.01
nstcomm             =  100
constraints         =  none
Tcoupl              =  no
Pcoupl              =  no
gen_vel             =  no
nstlog                   = 200
nstenergy                = 200


nvt平衡的mdp文件：
; GROMOS 54A7 force field
integrator = md ; leap-frog integrator
nsteps   = 125000 ; 2 * 125000 = 250 ps
dt   = 0.002 ; 2 fs
comm-mode  = Linear     ; remove translational motion of COM
nstcomm    = 100        ; remove every 100 steps

; Output control
nstxout           = 0    ; do not save full precision coordinates
nstxout-compressed = 1000 ; write compressed coordinates every 2.0 ps
nstvout           = 0  ; save velocities every 2.0 ps
nstenergy          = 1000 ; save energies every 2.0 ps
nstlog           = 1000 ; update log file every 2.0 ps

; Bond constraints
constraint_algorithm   = lincs     ; holonomic constraints
constraints            = all-bonds ; all bonds (even heavy atom-H bonds) constrained
lincs_iter             = 1         ; accuracy of LINCS
lincs_order            = 4         ; also related to accuracy

; Neighbour searching
cutoff-scheme = Verlet
nstlist      = 10    ; frequency to update neighbour list (ps)
rlist         = 1.4   ; short-range neighbourlist cutoff (nm)

; van der Waals
vdwtype       = cutoff ; cut off vdw after rvdw (don't scale or shift)
rvdw      = 1.4    ; short-range van der Waals cutoff (in nm)
DispCorr      = no     ; do not account for cut-off vdW scheme

; Electrostatics
coulombtype    = PME  ; PME long-range electrostatics
rcoulomb       = 1.4  ; short-range electrostatic cutoff (in nm)
pme_order      = 4    ; cubic interpolation
fourierspacing = 0.12 ; grid spacing for FFT

; Temperature coupling is on
tcoupl = V-rescale              ; modified Berendsen thermostat
tc-grps = Protein Water_and_ions ; two coupling groups
tau_t   = 0.1 0.1              ; time constant, in ps
ref_t   = 298 298                ; reference temperature, one for each group, in K

; Pressure coupling is off
pcoupl = no ; no pressure coupling in NVT

; Periodic boundary conditions
pbc = xyz    ; 3-D PBC

; Velocity generation
continuation  = no ; first dynamics run
gen_vel    = yes ; assign velocities from Maxwell distribution
gen_temp    = 50 ; temperature for Maxwell distribution
gen_seed    = -1 ; generate a random seed

; Simulated annealing to heat system from 50 to 298 K
annealing         =  single     single
annealing_npoints =  3          3
annealing_time    =  0 10 210   0 10 210
annealing_temp    = 50 50 298  50 50 298


想向各位大佬请教一下有什么问题，以及是否需要用梯度共轭法来进行能量最小化？谢谢！

sobereva

绝对不要用all-bonds，论坛里我已经说过无数遍
你也没说能量极小化最后的状态是什么，最终收敛没有、势能和最大受力多大，根本没法判断

照着http://sobereva.com/soft/Sobtop#FAQ8检查