This is more a question for Tom or Pars: I noticed that in charmm36.ff/ffnonbonded.itp there are no hydrogen-hydrogen pairtypes even though the rtp databases specify HH14 = 1 Is this because when using default nrexcl = 3, 1,4 gets excluded? So should I even bother converting revised-CGenFF atomtypes to 1,4 pairs if I will be using nrxecl = 3 for my system? (more specifically, should I care about defining non-bonded pairtypes for hydrogens, especially unequivalent hydrogens like HP-HGA2 or HP-HOL, that each have different Rmin/2 and epsilon in CHARMM)?
thanks, -- ================================================================== Peter C. Lai | University of Alabama-Birmingham Programmer/Analyst | BEC 257 Genetics, Div. of Research | 1150 10th Avenue South p...@uab.edu | Birmingham AL 35294-4461 (205) 690-0808 | ================================================================== -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
