I am not mixing forcefield types, but I am indeed mixing angle types. I suppose I will adjust my constants so the local derivatives near equilibrium roughly correspond to what I need while sticking to the rtp default, I can't see another way around.
I have tremendous respect for you guys, but I too developed a ton of code for atomistic methods and I do not see the rationale for imposing this rigidity. I would understand it, if the code used mathematically cumbersome potentials, but with all these polynomial springs, the forces could be done in a switchable manner in a single sweep... Thanks for clarifying this, Justin. Kind of a crucial point. Alex On Wed, Apr 1, 2015 at 2:26 PM, Justin Lemkul <jalem...@vt.edu> wrote: > > On 4/1/15 4:24 PM, Alex wrote: > >> That is the issue. I AM using -noparam, and x2top is reverting to an >> incorrect >> bond type. Which then sets off errors in grompp, because indeed it looks >> up the >> bond in ffbonded and sees nothing for the bond type just produced by >> x2top. As >> soon as I manually modify bond types in topology, the problem is solved. >> >> > The function type is read from the header of the .rtp. If you want to > change the way the force field works, modify that. If you're mixing types, > you're out of luck in terms of automation. > > > -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. > -- 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.