On Mon, Jan 21, 2013 at 7:06 PM, Marcin, Zachary <[email protected]>wrote
> dvxx+= x[i][xx] *f[i][XX]; > Compare the indexing above with: > This is the same as the formula that I am trying to solve for (Vi*Pi + > .5*SUM(Rij * Fij)). > ... the ones you want to have. See the difference ? The existing code takes one atom at a time (i), what you want takes 2 atoms at a time (i & j). You cannot calculate what you want from there, as the forces are already summed per atom; Fij are the pairwise forces calculated in the kernels corresponding to the different potentials. Cheers, Bogdan -- 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
