[gmx-developers] Short question: Preferred FF for proteins

Shirts, Michael (mrs5pt) mrs5pt at eservices.virginia.edu
Mon Aug 12 14:12:05 CEST 2013

Not really a gromacs developer question, more of a user question.

amber99sb-ildn is probably the force field that has been most heavily
validated for proteins.  Check some of the Shaw group papers.

That's not to say that others might not be sufficient, just that more
CPU-hours have been burned studying that force field than any other, and the
results have not been bad.

Michael Shirts
Assistant Professor
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu

> From: Pablo García Risueño <Risueno at physik.hu-berlin.de>
> Reply-To: Discussion list for GROMACS development <gmx-developers at gromacs.org>
> Date: Mon, 12 Aug 2013 14:06:41 +0200
> To: <gmx-developers at gromacs.org>
> Subject: [gmx-developers] Short question: Preferred FF for proteins
> Dear developpers
> We would like to ask for your expert knowledge to notice which is the
> Force Field (or FF family) which is customarily preferred for simulations
> of peptides and proteins.
> Thank you very much. Best regards
> --
> Dr. Pablo García Risueño
> Institut für Physik und IRIS Adlershof, Humboldt Universität zu Berlin,
> Zum Grossen Windkanal 6, 12489 Berlin, Germany
> Tel. +49 030 209366369
> -- 
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