After further study of the documentation, I find myself getting more confused rather than less. I see that the [pairs] and [pairtypes] directives only specify LJ parameters, not Coulomb parameters. (There's a function type 2 for [pairs] that does include charges, but the manual says that function type is only used for free energy calculations.) How do I select the latter when gen-pairs is off? Is it simply assumed that 1-4 Coulomb interactions are never reduced for force fields that don't use gen-pairs? Table 5.5 lists an alternate directive, [pairs_nb] that does specify Coulomb parameters as well as LJ. But no other mention of this directive appears anywhere else in the manual, there doesn't seem to be any corresponding [pairtypes] option, and a grep reveals that "pairs_nb" never occurs in any file in the entire top directory.
What am I misunderstanding? Peter-- 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
