[gmx-users] Martini parameters for monoolein

George Khelashvili gek2009 at med.cornell.edu
Thu Oct 14 16:31:56 CEST 2010

  Dear Javier,

Thank you for you suggestions. I am looking into these things and for 
sure take yours and Xavier's earlier comments into account.


On 10/14/2010 3:57 AM, Javier Cerezo wrote:
> Hello George.
> I would inspect PG lipid head (in Tieleman's website) in order to 
> extract the parameters for some groups, such as the "glicero-ester" 
> (atom name GL0 in the topology), and then take a particle for usually 
> used for esters such as "Na". Anyway, even that topology for Tieleman 
> is noted as "trial topology", so i guess you shold try different 
> attemps and compare with trusted values.
> Javier
> El 13/10/10 19:42, George Khelashvili escribió:
>>  Dear users,
>> I am trying to build Martini topology for monoolein molecule (I 
>> assume that no such topology exists at this moment). It is obvious 
>> that the tail part of the molecule is similar to DOPC lipid tail, 
>> however I am not sure how to parametrize the head-group of monoolein. 
>> I would appreciate if somebody could provide a guidance on this matter.
>> Thank you,
>> George

George Khelashvili, Ph.D.
Department of Physiology and Biophysics
Weill Medical College of Cornell University
1300 York Avenue, Room LC501
New York, NY, 10065, USA
gek2009 at med.cornell.edu
Phone: 1-212-746-6539
Fax:   1-212-746-6226

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