[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
>amino acids
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.
Associate Scientist
Physics Dept.
402 N. Blackford St.
Indianapolis, IN  46202-3273

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