On Tue, Nov 19, 2002, Miguel de Federico wrote:
>
> Error (PEPHI): non integral periodicity for torsion:
> 0- 6- 9- 12 N= 0.0000 Phi= 0.0000
>
>
>
> Could anybody tell me what this means? Is something about the
> parameters?
Yes....you have a torsion defined between atoms 1-3-4-5 (0,6,9,12 in
prmtop-lingo) that has a zero value for PN. This is not legal (and makes
no sense). You need to check how your parameters were generated, and look
for a torsion like that. The "rdparm" program might help, but you will
probably have to examine your LEaP run as well.
..hope this helps...dac
--
==================================================================
David A. Case | e-mail: case_at_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
==================================================================
Received on Tue Nov 19 2002 - 09:09:09 PST
