[gmx-developers] Short question: Preferred FF for proteins
erik.lindahl at scilifelab.se
Mon Aug 12 14:15:23 CEST 2013
I would very much agree with Michael, and it's my own FF of choice, but on the other hand: If anybody showed me a result they could only get with Amber99sb-ILDN but no other force field, I wouldn't trust it!
On Aug 12, 2013, at 2:12 PM, "Shirts, Michael (mrs5pt)" <mrs5pt at eservices.virginia.edu> wrote:
> 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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>> gmx-developers at gromacs.org
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