[gmx-users] CHARMM36 force field available for GROMACS
mark.j.abraham at gmail.com
Wed Oct 9 11:59:42 CEST 2013
Great! Many thanks Justin, and the CHARMM team!
On Tue, Oct 8, 2013 at 10:16 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> I am pleased to announce the immediate availability of the latest CHARMM36
> force field in GROMACS format. You can obtain the archive from our lab's
> website at http://mackerell.umaryland.**edu/CHARMM_ff_params.html<http://mackerell.umaryland.edu/CHARMM_ff_params.html>
> The present version contains up-to-date parameters for proteins, nucleic
> acids, lipids, some carbohydrates, CGenFF version 2b7, and a variety of of
> other small molecules. Please refer to forcefield.doc, which contains a
> list of citations that describe the parameters, as well as the CHARMM force
> field files that were used to generate the distribution.
> We have validated the parameters by comparing energies of a wide variety
> of molecules within CHARMM and GROMACS and have found excellent agreement
> between the two. If anyone has any issues or questions, please feel free
> to post them to this list or directly to me at the email address below.
> Happy simulating!
> Justin A. Lemkul, Ph.D.
> 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 <jalemkul at outerbanks.umaryland.edu> |
> (410) 706-7441
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