Dear community,
I am running some constant pH MD simulation at pH
1,3,5,9. For pH 1,3,9 i could do the simulation upto 3 nano seconds. But for
pH 5
after 319 pico seconds following error is given in output file
NSTEP = 159500 TIME(PS) = 319.000 TEMP(K) = 300.11 PRESS =
0.0
Etot = -1622.9227 EKtot = 1500.7689 EPtot =
-3123.6915
BOND = 402.1849 ANGLE = 1163.1859 DIHED = 1317.5274
1-4 NB = 434.2169 1-4 EEL = 6405.9433 VDWAALS = -727.6820
EELEC = -10167.4300 EGB = -1951.6380 RESTRAINT =
0.0000
-----------------------------
-------------------------------------------------
vlimit exceeded for step 159643; vmax = 82.4458
Coordinate resetting (SHAKE) cannot be accomplished,
deviation is too large
NITER, NIT, LL, I and J are : 0 0 15 1 4
Note: This is usually a symptom of some deeper
problem with the energetics of the system.
I am not understanding the problem. Is restarting will help. Please help.
Thank you in advance.
--
Nicholus Bhattacharjee
PhD Scholar
Department of Chemistry
University of Delhi
Delhi-110007 (INDIA)
Phone: 9873098743(M)
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Received on Wed Sep 29 2010 - 10:00:19 PDT
