Dear All, I want to do the single point calculations for my systems with gromacs, I used the method mentioned on the gmx's website.
mdrun -s sp.tpr -rerun configuration.pdb. However, I have some questions on how to generate the tpr file for single point calculation. It didn't work if I used a mdp files of minimization to generate the tpr file. It worked if I used a mdp files of md in vacuum, but the energies were much higher than those reported by the 0-step minimization. I guess that there might be some problem. Could some one give me some suggestion on the mdp file for this kind of single point callculations? Thanks very much! All the best, Qinghua -- View this message in context: http://gromacs.5086.x6.nabble.com/single-point-calculation-with-gromacs-tp5012084.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
