Thank you Dr. Justin for your reply.
On Sat, Feb 8, 2014 at 3:12 AM, Justin Lemkul <jalem...@vt.edu> wrote: > > > On 2/7/14, 9:13 AM, bipin singh wrote: > >> Hello All, >> >> Using a B state topology in mdp file, I have switched off the vdw and >> coulombic terms of a single atom in a molecule (H atom in CH3OH). I have >> tried to see how the LJ energies (between CH3OH and solvent) changes >> during >> the transformation (from lambda=0 to lambda=1) but I get zero values at >> both the lambda point (0 and 1) for both the LJ-SR and LJ-14 terms for >> CH3OH and solvent LJ interaction. >> >> > H atoms do not have LJ parameters in most force fields, so you will not > see any changes. LJ-14 are intramolecular and those interactions are going > to all be excluded anyway in CH3OH, but again if an H is changing, there > will be no difference in LJ energy. > > -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 > > 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. > -- *--------------------Thanks and Regards,Bipin Singh* -- 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.