[gmx-users] gromos54a7 - topolbuild

[Ray, Bruce D]

On Apr 16, 2018, at 7:57 AM, <Alex <alexanderwien2k at gmail.com> wrote:

> Date: Mon, 16 Apr 2018 06:28:52 -0400
> From: Alex <alexanderwien2k at gmail.com>
> To: gmx-users at gromacs.org
> Subject: [gmx-users] gromos54a7 - topolbuild
> Message-ID:
> 	<CAEDv6u77fkb0FcLGzE2V+Bz=FS5YUwKsNxf_cjmUO5qmnh3COw at mail.gmail.com>
> Content-Type: text/plain; charset="UTF-8"
> 
> Dear all,
> I wonder if the topolbuild can provide the gromos 54A7 (gmx54a7) FF?
> 
> Regards,
> Alex


The standard files for topolbuild do not contain anything for gmx54a7.  Since these
are text files, it should be simple to follow the examples of the gmx files given
and build equivalent files for gmx54a7 given appropriate data from gmx54a7.
However this has not been done.  Alternatively, it should be simple to use one
of the gmx files given in topolbuild to generate the outline, and to edit the
topolbuild output with a text editor as needed to use gmx54a7 parameters.


-- 
Bruce D. Ray, Ph.D.
Associate Scientist
IUPUI
Physics Dept.
402 N. Blackford St., Rm. LD-061
Indianapolis, IN  46202