On 6/22/17 8:31 AM, Nikhil Maroli wrote:
Thanks, I have given the image of the system in the below link. I thought if I can get Topology and Parameters for CNT alone would be better to go with Charmm-gui. Since I can treat CNT as ligand and upload the parameters will work with the server so in this aspects any suggestion? like how to get those parameters for CNT? Sorry, it is somewhat out of GROMACS question. https://drive.google.com/file/d/0BxaQk_pcR9vicWdDdWV1T0YwTUE/view?usp=sharing
I understand what you're doing, I'm just not sure it's worth the effort to try to convert topology and parameter information to CHARMM format (especially if you're not familiar with it) for a periodic molecule (which I honestly don't know if CHARMM will handle correctly).
-Justin -- ================================================== Justin A. Lemkul, Ph.D. Ruth L. Kirschstein NRSA Postdoctoral Fellow Department of Pharmaceutical Sciences School of Pharmacy Health Sciences Facility II, Room 629 University of Maryland, Baltimore 20 Penn St. Baltimore, MD 21201 jalem...@outerbanks.umaryland.edu | (410) 706-7441 http://mackerell.umaryland.edu/~jalemkul ================================================== -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
