Dear all,
I executed sander program to equilibrate the system in methane solvent box.
But I got the following error message in output file.
**************************************
NSTEP = 32400 TIME(PS) = 78.800 TEMP(K) = 296.90 PRESS =
116.7
Etot = 3409.4640 EKtot = 2349.6920 EPtot =
1059.7720
BOND = 10.2431 ANGLE = 1222.7808 DIHED =
51.9193
1-4 NB = 10.1691 1-4 EEL = 140.2031 VDWAALS =
-256.9207
EELEC = -137.2042 EHBOND = 0.0000 RESTRAINT =
18.5814
EAMBER (non-restraint) = 1041.1905
EKCMT = 628.4852 VIRIAL = 149.0902 VOLUME =
190305.2399
Density =
0.1032
Ewald error estimate: 0.1011E-01
----------------------------------------------------------------------------
--
SANDER BOMB in subroutine nonbond_list
volume of ucell too big, too many subcells
list grid memory needs to be reallocated, restart sander
I ran constant pressure and set temperature 298K
#equilibration(500ps)
&cntrl
ntpr=200,ntwx=1000,ntave=1000,
ntb=2, ntp=1,
ntf=2, ntc=2,
ntt=1, tautp=0.5, temp0=298.0,
taup=1.0,
iwrap=1,
dt=0.002, nstlim=250000,
ntr=1,
restraint_wt=100.0,
restraintmask=':1-2',
/
I can’t understand why I got the error message.
Could you please give me any suggestions to solve this problem?
Thanks,
Atsutoshi
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Received on Fri Dec 08 2006 - 16:23:23 PST