AMBER Archive (2002)

Subject: Re: GIBBS - Error message.

From: David A. Case (case_at_scripps.edu)
Date: Tue Nov 19 2002 - 11:09:09 CST

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 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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