[gmx-users] assignment of atomname1 and atomname2 in param_example file in GridMAT-MD

[Justin Lemkul]

On 5/11/17 5:24 AM, manindersingh rajawat wrote:
> Dear GROMACS users,
>
> I have set up a system for membrane simulation. Membrane contains 103 POPC
> and 25 POPS molecules. I am using GridMAT-MD for calculating area per lipid
> and thickness of the membrane by following GridMAT-MD tutorial. But
> confused how and what to assign in atomname1 and atomname2 in its
> param_example file.
>

Use something that is representative of the lipid head group.  For most 
phospholipids, use the P atom.  If you have further questions, direct them 
off-list to me as this is not a GROMACS problem.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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