dear all:
I executed sander program to run MD . My organic molecule solvatebox watbox
13102 ,and the system size is :60.8870240 56.5703430 50.1236310
90.0000000 90.0000000 90.0000000
But I got the following error message in output file.
NSTEP = 545800 TIME(PS) = 961.200 TEMP(K) = 537.93 PRESS =
25.3
Etot = -962.0545 EKtot = 14178.3305 EPtot =
-15140.3849
BOND = 189.8217 ANGLE = 403.6923 DIHED =
6506.8328
1-4 NB = 242.1573 1-4 EEL = 902.3909 VDWAALS =
2212.1370
EELEC = -25597.4170 EHBOND = 0.0000 RESTRAINT =
0.0000
EKCMT = 6629.9795 VIRIAL = 6410.4143 VOLUME =
401430.2309
Density =
0.3301
Ewald error estimate: 0.2241E-03
-----------------------------------------------------------------------
SANDER BOMB in subroutine nonbond_list
volume of ucell too big, too many subcells
list grid memory needs to be reallocated, restart sander
I can't understand why I got the error message. Is my system too big
?will anyone can tell me? thank you in advance.
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Received on Wed Jul 30 2008 - 06:07:50 PDT
