On 1/4/16 10:41 PM, Pallavi Banerjee wrote:
Hi Mark, Thank you for your reply. I want to implement this wacky idea because a part of the potential of the system needs to be input in a tabulated form (referring to Iterative Boltzmann Inversion) and the other part (solvent-solvent) interaction is defined by sigma and epsilon, which I again input in the form of a table since GROMACS does not support both tabulated and non-tabulated at the same time. So, then, am I right to understand that eqn 4.28 of manual-5.1 is the functional form of potential of the force-switch method, and that there is no documentation provided for potential-switch?
It may not be in the GROMACS manual, but is it not the same as what is in Steinbach and Brooks JCC (1994) 15: 667-683, like the force-switch is? This is the CHARMM potential switching, which should be the same, IIRC.
-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.
