[gmx-developers] Force Field on GROMACS

David van der Spoel spoel at xray.bmc.uu.se
Thu Jul 31 20:46:03 CEST 2008

Rodrigo faccioli wrote:
> Hi GROMACS developers,
> I have been developing a Evolutionary Algorithm (EA) for protein folding 
> problem. In my master degree, I developed an EA which uses Tinker 
> software to calculete the force field. However, in my doctoral degree I 
> want to change it to GROMACS force field functions or another force 
> field functions that is available on GROMACS.
> So, my problem is how can I extract GROMACS the functions to caculate 
> the force field from source-code? In other words, is it possible to 
> obtain a force field functions from GROMACS source-code?

It is not clear to me what you are looking for. Do you want to use 
GROMACS to compute the energies, and then use your EA to generate new 

In that case you could try to implement your EA as an integrator in 
gromacs. Please check the functions in src/mdlib/minimize.c

> Thanks any help.
> -- 
> Rodrigo Antonio Faccioli
> Student of Post-graduation in Electrical Engineering
> University of Sao Paulo - USP
> Engineering School of Sao Carlos - EESC
> Department of Electrical Engineering - SEL
> Intelligent System in Structure Bioinformatics
> http://laips.sel.eesc.usp.br
> Phone: 55 (16) 3373-9366 Ext 229
> Curriculum Lattes - http://lattes.cnpq.br/1025157978990218
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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

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