[gmx-users] installing CGenFF in Gromacs

[Justin Lemkul]

On Mon, Apr 8, 2013 at 7:56 PM, jbermudez <bto89meister at gmail.com> wrote:

> Hi!
>
> I'm interested in using CHARMM's General Force Field for organic molecules
> (CGenFF) in Gromacs.
>
> For that, I've downloaded the files top_all36_cgenff.rtf,
> par_all36_cgenff.prm (from http://mackerell.umaryland.edu/~kenno/cgenff/)
> which, correspond to the topology and parameters files respectively (both
> files in CHARMM native formats).
>
> Are these the correct files to install the CGenFF?
> Should I do something with these files to be readable by Gromacs?
> Where should I place these files in order get them installed?
>
> I would appreciate any guidance or correction if I'm misinterpreting
> something.
>
>
Start with Chapter 5 of the manual for details of force field organization
and required file format. Files in CHARMM format are going to be completely
useless in Gromacs. Various scripts exist around the web to convert
formats, though most are old and may not work entirely correctly.

-Justin

-- 

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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540)
231-9080http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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