[gmx-users] POPC with CHARMM

[Justin Lemkul]

On 11/24/14 3:13 AM, h.alizadeh at znu.ac.ir wrote:
> Dear Users,
> I want to simulate POPC membrane with CHARMM ff using GROMACS 4.6.5.
> but in CHARMM ff directory, there is no popc itp file. How can I proceed?

Download the CHARMM36 files from our site:

http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs

The lipid parameters in CHARMM36 are considerably better than those in CHARMM27, 
which is what is packaged with Gromacs.

Then just process with pdb2gmx; we include POPC in the .rtp file.

-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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