[gmx-users] regarding glycolipids parameters for GROMACS

[Carlos Navarro Retamal]

As usual thanks a lot Justin, i’ll email you asap,
Best regards,
Carlos

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Carlos Navarro Retamal
Bioinformatics Engineering
Ph. D (c) Applied Sciences.
Center of Bioinformatics and Molecular Simulations. CBSM
University of Talca
Av. Lircay S/N, Talca, Chile
T: (+56) 712201 798
E: carlos.navarro87 at gmail.com or cnavarro at utalca.cl



On March 3, 2015 at 4:00:33 PM, Justin Lemkul (jalemkul at vt.edu<mailto:jalemkul at vt.edu>) wrote:


On 3/3/15 12:36 PM, Carlos Navarro Retamal wrote:
> Dear gromacs users,
> I was wondering, are they glycolipids (MGDG more specifically) parameters availably for gromacs package? it doesn’t matter for which forcefield they were constructed.

The CHARMM force field should cover all of this, though not in a pre-constructed
residue. The parameters should all be there, so it shouldn't be hard to put one
together. We're just putting together and testing the glycoprotein and
glycolipid force fields (recently converted into GROMACS format) and we'll
release them soon, but if you're OK with a beta, email me off-list.

-Justin

--
==================================================

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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