AMBER Archive (2004)

Subject: Re: AMBER: LEaP- Error reading frcmod parameters.

From: David A. Case (case_at_scripps.edu)
Date: Mon Feb 02 2004 - 12:20:43 CST

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 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
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10550 N. Torrey Pines Rd.         |  home page:                   
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