I faced this error in equilibration step. Should I have a smaller cut value?
I m using normal sander for the run.
Input file details as follows:
Restrained NPT Eq
&cntrl
imin = 0,
irest = 1, ntx = 5,
ntwe = 1000, ntwx = 1000, ntwr = 1000, ntpr = 1000,
ntt = 3, temp0 = 300, tempi = 300, gamma_ln = 1.5,
dielc = 1, cut = 8,
ntb = 2, ntp = 1, ntc = 2, ntf = 2,
ig = -1, barostat = 1,
nstlim = 1000000, dt = 0.001,
ntr = 1,restraintmask = ':1' , restraint_WT = 5,
/
------------------------------------------------------------------------------
NSTEP = 24000 TIME(PS) = 1124.000 TEMP(K) = 290.86 PRESS = -762.8
Etot = -2406.8137 EKtot = 512.1055 EPtot = -2918.9192
BOND = 2.7224 ANGLE = 2.5434 DIHED = 6.9080
1-4 NB = 8.1875 1-4 EEL = -201.7150 VDWAALS = 403.7667
EELEC = -3144.7450 EHBOND = 0.0000 RESTRAINT = 3.4128
EAMBER (non-restraint) = -2922.3319
EKCMT = 253.1599 VIRIAL = 417.4107 VOLUME = 9972.8408
Density = 0.8863
Ewald error estimate: 0.1709E-03
------------------------------------------------------------------------------
Cutoff list exceeds largest sphere in unit cell!!
Big problems with imaging!!
a,b,c = 19.999959541407968 22.545036675136906 21.890410928034033
alpha,beta,gamma = 90.000000000000000 90.000000000000000 90.000000000000000
cutlist,sphere = 10.000000000000000 9.9999797707039946
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Received on Thu May 28 2020 - 09:30:01 PDT
