Re: amber-developers: leap and frcmod

From: David A. Case <>
Date: Fri, 23 Sep 2005 10:09:04 -0700

On Fri, Sep 23, 2005, Guanglei Cui wrote:
> I found out something peculiar about leap reading IMPR from frcmod. It
> seems this hasn't been reported in bugfixes of amber8. If an improper
> torsion is defined with a PK like XXX.0 (XXX is an integer), then leap
> will dump a warning message:
> WARNING: expected Improper Torsoin PK>0 (0.00000)
> Here is the Improper Torsion line in question:
> na na c2 na 10.0 180.0 2.
> If the fraction part is changed to any nonzero number, leap is happy.
> This problem is present in amber9 too. And I noticed in parm99.dat,
> there are quite a few torsions defined with a PK of 1.0. I haven't
> tested if those could be potential problems.

looks like it is misreading the input...check the format (column numbers,
of your frcmod file. I'm out the door for a trip, so I can't look in
now, but I think you are not respecting the proper format for the input

Received on Wed Apr 05 2006 - 23:49:52 PDT
Custom Search