Great! Many thanks Justin, and the CHARMM team! Mark
On Tue, Oct 8, 2013 at 10:16 PM, Justin Lemkul <jalem...@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@outerbanks.umaryland.**edu <jalem...@outerbanks.umaryland.edu> | > (410) 706-7441 > > ==============================**==================== > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> > * Please search the archive at http://www.gromacs.org/** > Support/Mailing_Lists/Search<http://www.gromacs.org/Support/Mailing_Lists/Search>before > posting! > * Please don't post (un)subscribe requests to the list. Use the www > interface or send it to gmx-users-requ...@gromacs.org. > * Can't post? Read > http://www.gromacs.org/**Support/Mailing_Lists<http://www.gromacs.org/Support/Mailing_Lists> > -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
