[gmx-users] CHARMM36 force field available for GROMACS

[rajat desikan]

Superb stuff, Justin. Thank you so much. Is it asking too much for a brief
list of the test systems that you used? Thanks again.


On Wed, Oct 9, 2013 at 1:46 AM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
> All,
>
> 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
>
> --
> ==============================**====================
>
> 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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-- 
Rajat Desikan (Ph.D Scholar)
Prof. K. Ganapathy Ayappa's Lab (no 13),
Dept. of Chemical Engineering,
Indian Institute of Science, Bangalore