Hi Justin, So, are you saying that I should use my topoly file with all the original charges for both none-vdw and vdw-vdw-q calculations? I understand that the couple-lambda* setting dictate which parameters are involved in both calculations. However, in your tutorial you set all charges to zero with the same settings in the mdp file. Can you please make this clear for me? Should I use the topoly file with the original charges for both calculations?
Thank you, Sonia Aguilera Graduate Student-Chemical Engineering Department Universidad de los Andes Colombia -- View this message in context: http://gromacs.5086.n6.nabble.com/Topology-and-mdp-file-for-coupling-vdw-and-coulombic-interactions-for-running-FE-calculations-using-R-tp5001021p5001043.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- 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
