[gmx-users] Martini parameters for monoolein

[George Khelashvili]

  Dear Xavier,

I think I have figured out how to deal with the missing part. My problem 
was OH-C-C-OH construct which is the headgroup of monoolein. After some 
research, it looks like that it is parameterized based on ethanediol and 
has P4 type. The rest of the molecule I guess should be straightforward 
CG backbone plus CG tail beads. Can you comment on this?

Thank you,
George


On 10/13/2010 3:56 PM, XAvier Periole wrote:
>
> Have you considered reading the few papers describing the
> principle of parameterization with the Martini FF? There are basic
> recipes described and specific applications detailed.
>
> Looking at cgmartini.nl might also help you getting more information and
> reach people involved in Martini parameterization :))
>
> XAvier.
>
> On Oct 13, 2010, at 11:42 AM, George Khelashvili wrote:
>
>> 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
>>
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-- 
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