Hi, If you have time, I have one more question. Suppose that I have some atom type named XX. Normally XX has a partial charge, but for a test simulation, I would like to turn off the charges of all of the XX atoms. This way, I will hopefully be able to disentangle the relative effects of Coulomb interactions (i.e., charges) and van der Waals/Lennard-Jones interactions in my system.
Is it true that to turn off the charges of the XX atoms, I can simply set the charge parameter in my nonbonded topology (e.g., ffnonbonded.itp) to 0? Or is there a better way to do this? Thanks again so much for your time. Andrew DeYoung Carnegie Mellon University -- 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
