Thanks Justin. I will just modify the existing charmm files for gromacs to make the charmm36 version. I just wanted to see if anyone had already done this, so as not to redo something that's already been done. -D
On Wed, Aug 14, 2013 at 6:31 PM, Justin Lemkul <jalem...@vt.edu> wrote: > > > On 8/14/13 6:22 PM, Christopher Neale wrote: > >> What is the charmm36 protein force field? (can you provide a reference to >> what you are referring to). >> >> As far as I know, there is no such thing as "charmm36" proteins. There >> are charmm27+cmap proteins >> (implemented in gromacs already) and charmm36 lipids (implemented in >> gromacs already). >> >> > CHARMM36 protein parameters do exist: dx.doi.org/10.1021/ct300400x. > Whether or not they have been implemented in Gromacs, I do not know, but > the modifications of the CHARMM27 files provided with Gromacs should be > straightforward to carry out. For what it's worth, there is no such thing > as a CHARMM27 protein force field, it's just CHARMM22+CMAP. The > unfortunate naming of the distributed files has led to this misconception. > > -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
