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

[Erik Lindahl]

Hi,

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!

Cheers,

Erik

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.
> 
> 
> Best,
> ~~~~~~~~~~~~
> Michael Shirts
> Assistant Professor
> Department of Chemical Engineering
> University of Virginia
> michael.shirts at virginia.edu
> (434)-243-1821
> 
> 
>> 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
>> 
>> -- 
>> gmx-developers mailing list
>> gmx-developers at gromacs.org
>> http://lists.gromacs.org/mailman/listinfo/gmx-developers
>> Please don't post (un)subscribe requests to the list. Use the
>> www interface or send it to gmx-developers-request at gromacs.org.
> 
> --
> gmx-developers mailing list
> gmx-developers at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-developers
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-developers-request at gromacs.org.