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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