Re: [AMBER] lipid11 force filed question

From: Gould, Ian R <i.gould.imperial.ac.uk>
Date: Fri, 11 May 2012 17:14:16 +0000

Dear Vlad,

We are working with Ross and his group and we have just submitted a paper
which allows simulation of DOPC, DMPC, DPPC, DLPC, POPE and POPC lipids
without the need to surface tension.
Once this is accepted the parameters will be available to the general
community. So, hopefully not too long to wait.

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 11/05/2012 18:08, "Ross Walker" <ross.rosswalker.co.uk> wrote:
>> Hi Vlad:
>>    nice to hear your comments.
>>    However, as far as I know this new FF will probably need NPgarmaT
>> instead of NPT, since it will require surface tension like the GAFF for
>> lipds.
>
>In this iteration, yes you are correct. We are working on an improved
>parameterization that will allow for NPT simulations but this is work in
>progress.
>
>All the best
>Ross
>
>/\
>\/
>|\oss Walker
>
>---------------------------------------------------------
>|             Assistant Research Professor              |
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Received on Fri May 11 2012 - 10:30:06 PDT