Hi, I need to calculate intermolecular rdfs b/w atoms of P+14,6,6,6 cations on gromacs. The cation has three, 6 carbon tails , a 14 carbon (long) tail and a P at the center.
I used nrexcl=21 in the .top file. I believe this job needs a lot memory and the job dies after some time. 1) How can I calculate the intermolecular rdfs for this system? 2) Is my nrexcl value wrong here? Thanks for your help Har -- 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
