[gmx-users] C36 cyclopropanated lipids in Gromacs

[Justin Lemkul]

On 6/11/14, 5:14 AM, Ariel Leong wrote:
> Hi,
>
> I'm interested to simulate lipids with cyclopropanated chains with Gromacs.
> The C36 parameters for the lipids have been publicly provided by Klauda et
> al. in CHARMM str format. I've looked at the C36 force field for Gromacs
> and it seems that they were not included in the package.
>
> I was wondering of charmm2gromacs-pvm.py might do the trick converting the
> parameter into Gromacs compatible formats or if there are other more
> suitable methods of doing it?
>

We provide regularly updated CHARMM36 files for Gromacs here:

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

-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 601
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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