On Tue, Jul 29, 2003, Herbert Georg wrote:
>
> Within this spirit, I'm trying to perform a MD of an isolated system...
>
> NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0
> Etot = nan EKtot = 0.0000 EPtot = nan
> BOND = 4.0519 ANGLE = nan DIHED = 73.9878
> 1-4 NB = 23.5207 1-4 EEL = 619.4757 VDWAALS = 59562.8837
> EELEC = -389.5910 EHBOND = 0.0000 RESTRAINT = 0.0000
The fact that the Angle energy is nan ("not a number") indicates that
something is wrong, but it's hard to say what without seeing your input
files. You could try a (short) minimization to see if the same thing occurs;
if that doesn't help, we are going to need more information.
...good luck...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 Wed Jul 30 2003 - 01:53:00 PDT
