Re: [AMBER] R: strange POPC under lipids 11 FF

From: Gould, Ian R <i.gould.imperial.ac.uk>
Date: Fri, 22 Jun 2012 08:50:25 +0000

Dear All,

We are awaiting the response to our revised manuscript of our GAFFlipid
paper which we will be combining with lipid 11, work done in conjunction
with Ross Walker, where we get very good agreement with experiment for
POPC, with no surface tension term. I have attached one of the tables and
one of the figures from the paper which give an illustration of how good
the parameters are at reproducing experiment. When the paper has been
accepted for publication we will make the parameters available to the
community.

Cheers
Ian

Women love us for our defects. If we have enough of them, they will
forgive us everything, even our intellects.
Oscar Wilde,

-- 
Dr Ian R Gould
Reader in Computational Chemical Biology
Department of Chemistry
Imperial College London
Exhibition Road
London
SW7 2AY
E-mail i.gould.imperial.ac.uk
http://www3.imperial.ac.uk/people/i.gould
Tel +44 (0)207 594 5809
On 22/06/2012 07:14, "J B" <john.b.86.hotmail.com> wrote:
>
>I am a Gromacs user and I have tried these parameters that are supposed
>to be compatible with the AMBER force fields:
>http://web.me.com/jambeck/lipids/Downloads.html
>And they work well for saturated PC lipids without applying a surface
>tension and apparently parameters for unsaturated lipids are on the way.
>Used a real space cut off of 10 angstrom and a LJ cut off of 12 Angstrom
>and got good results compared to experiments.
>I guess that these parameters are easy to use in AMBER...  		 	   		   		
>	   		  
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Received on Fri Jun 22 2012 - 02:00:02 PDT