On Thu, Feb 26, 2004, Carsten Detering wrote:
>
> And this is part of the output:
>
> vlimit exceeded for step 2234; vmax = 7933.80843
>
> NSTEP = 2235 TIME(PS) = 2.235 TEMP(K) =460408.72 PRESS = 0.0
> Etot = ************ EKtot = ************ EPtot = 1387047.7148
> BOND = 712888.1536 ANGLE = 173285.8883 DIHED = 13731.2831
> 1-4 NB = 148394.8399 1-4 EEL = 7635.2987 VDWAALS = 190936.7419
> EELEC = -150792.7008 EHBOND = 0.0000 RESTRAINT = 290968.2102
> EAMBER (non-restraint) = 1096079.5046
> Ewald error estimate: 0.5468E-04
The system blew up long before this: note the ridiculous bond and angle
energies, as well as the restraint energy. You need to look carefully
at the starting structures, and perhaps at structures much earlier in
the dynamics to figure out what is going on.
.....dac
--
==================================================================
David A. Case | e-mail: case.scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
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Received on Mon Mar 01 2004 - 14:53:00 PST
