On 12/16/16 2:54 AM, tasneem kausar wrote:
Dear Justin Sir I am doing protein and drug MD simulation. I have generated the itp file of drug from PRODRG. I have calculated the charge on the atom using HF/6- 31G* basis set from orca3.0. Is this a right protocol to use it in GROMACS for the charge correction.
The GROMOS force field doesn't take charges directly from QM. As I have been told, an initial DFT calculation is performed to obtain the ESP of the molecule and initial charge densities, then partial charges are empirically assigned to match the ESP.
-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.
