There are different methods used to calculate the electrostatics, RF-0 is one. 7.3.10 in the manual.
You can just use the -rerun flag in mdrun, after creating an appropriate .tpr file with grompp and a new .mdp file. If I understand it properly this effectively calculates single point interaction energies for each frame in your trajectory that you save co-ordinates for, so it is much, much, faster than redoing the calculations. Have fun, Tom Thanks for that explanation. I would like to know this with little more detail. What do you mean by RF-0 and which cut-off value are you talking about? Rerunning the trajectory means the whole MD run again? Thanks. -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * 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
