[gmx-users] topolbuild 1.3, revision to topolbuild that incorporates OPLS-AA support
Bruce D. Ray
brucedray at yahoo.com
Wed Mar 10 22:34:05 CET 2010
On Wed, March 10, 2010 at 3:35 PM, Joe Joe <ilchorny at gmail.com> wrote:
> This is great. I was able to easily make a molecule that runs with
> OPLS-AA. Would it be possible to add a feature which creates an
entry? It would be really useful for making non standard
and incorporating it with pdb2gmx.
I've been working on something to do that. Because of some
differences that require use of names given in defines, this
would be a separate program from topolbuild despite sharing
some component subroutines. Other research, plus my age
tend to make this a slow process.
Bruce D. Ray, Ph.D.
402 N. Blackford St.
Indianapolis, IN 46202-3273
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