On 6/14/17 12:28 PM, Nikhil Maroli wrote:
Dear All, I wanted to simulate a system with Cyclic peptide nanotube and Carbon Nanotubes. Earlier, I used charmm36 for CPN simulations in water and lipids, how can I simulate a system with both CPN and CNT? Charmm36 or is there any other ff and server for the parameters.
A CNT topology is simple - all the C atoms are the same aromatic type and they're uncharged unless the CNT is functionalized in some way. gmx x2top can build the topology.
-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.
