On 4/26/15 3:40 PM, Eric Smoll wrote:
Hello Dr Lemkul, Thank you for the clarification. To summarize: If I have a bond between two atoms and one of the atoms has a topology "atom" field that begins with the letter "H," "constraints=h-bonds" will transform it into a constraint.
Exactly.
I have another question. When specifying this "constrained bond," I have an equilibrium distance but I do not have a force-constant. Is it irrelevant what value I choose for the force constant if I apply constraints to that bond?
Yes. -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.
