On Mon, Apr 8, 2013 at 7:56 PM, jbermudez <[email protected]> wrote:
> Hi! > > I'm interested in using CHARMM's General Force Field for organic molecules > (CGenFF) in Gromacs. > > For that, I've downloaded the files top_all36_cgenff.rtf, > par_all36_cgenff.prm (from http://mackerell.umaryland.edu/~kenno/cgenff/) > which, correspond to the topology and parameters files respectively (both > files in CHARMM native formats). > > Are these the correct files to install the CGenFF? > Should I do something with these files to be readable by Gromacs? > Where should I place these files in order get them installed? > > I would appreciate any guidance or correction if I'm misinterpreting > something. > > Start with Chapter 5 of the manual for details of force field organization and required file format. Files in CHARMM format are going to be completely useless in Gromacs. Various scripts exist around the web to convert formats, though most are old and may not work entirely correctly. -Justin -- ======================================== Justin A. Lemkul, Ph.D. Research Scientist Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu | (540) 231-9080http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin ======================================== -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
