Hi all: I'm trying to run a coarse grained system with 3 different kind of particles, lets call them "A", "B" and "C", and the interactions between them are set by means of 3 tabulated potentials (not LJ, totally customized ones). I want to introduce 1-4 interactions with the -tablep optional argument of mdrun. I don't understand:
1) How exactly to write one tablep.xvg file? 3 or 4 values for each pair? For example, for the atom indexes 1 and 5, must I write 1 5 0.0 0.0 or 1 5 0.0 ? 2) mdrun expects the indexes and 1 or 2 values? 3) What's the meaning of the value/s at the right of the 2 indexes for a not LJ tabulated potential? 4) The pair interactions are scaled or set to zero when using tabulated non-bonding potentials? I need to set them zero... Thank you in advance. Johny. -- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
