[gmx-users] Has anyone adapted an Allinger force field for GROMACS? (MM,MM+,MM2,MM3...)

[David van der Spoel]

Inon Sharony wrote:
> 
> 
> Good morning!
> 
>  I would like to use one of the MM force fields (originally by Allinger) 
> in GROMACS. Has anyone tried to adapt such a force field?
> 
Short answer: No.

It should not be too hard if you want to try (that is if the functional 
form is implemented already).

> I know of at least two previous inquiries:
> 
> Corina Barbu in 2003: 
> http://www.gromacs.org/pipermail/gmx-users/2003-October
> 
> Konrad Piwowarczyk in 2004: 
> http://www.gromacs.org/pipermail/gmx-users/2004-January/008600.html
> 
> Thanks in advance,
> 
> --
> Inon   Sharony
> ינון     שרוני
> +972(3)6407634
> atto.TAU.ac.IL/~inonshar
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-- 
David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se