On Mon, Feb 02, 2004, Miguel de Federico wrote:
> I want to perform a FEP calculation and I'm using several dummy atoms. After
> adding the torsion dummy parameters asked by leap, I added also the improper
> torsion parameters (also asked by leap). However, when I read the new dummy
> parameters, leap gives the following kind warnings:
>
> Reading force field mod type file (frcmod)
> WARNING: expected Improper Torsion PK>0 (0.000000)
> WARNING: expected Improper Torsion PHASE=180 (0.000000)
> Here is the Improper Torsion line in question:
> d2 c3 os c3 0.0 0. 2.
>
Since your force constant is zero, it won't matter what the other parameters
are; hence, you should be able to ignore these warnings.
...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 Feb 02 2004 - 18:53:00 PST
