On Wed, Jul 09, 2003, Peter Anderson wrote:
>
> I need to add a few missing bond-stretching and
> angle-bending constants for my system of interest
> before doing an energy analysis using the anal
> program.
>
> Could someone please tell me to which file I should
> add these parameters? Do I then need to recompile
> after adding these parameters?
You can either edit the "parm.dat" file you are loading into LEaP (with
a text editor), or better, create a "frcmod" file with the missing parameters.
The parmchk program (see p. 72 of the Users' Manual) may be of some help
to you, and the parmcal script (same page) is an interactive program that
will suggest parmeters.
...hope these help....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
==================================================================
Received on Fri Jul 11 2003 - 04:53:01 PDT
