Hi I first performed a simulation using leap-frog integrator, which went well and got the expected results. For post-processing I want velocities at full time step, but, as per my understanding, leap-frog computes and writes velocities at half-time step. Therefore, I just changed integrator from 'md' to 'md-vv', i.e., velocity verlet. Unfortunately, after this change in .mdp file (i.e. keeping all other settings exactly same as previous leap-frog run) when I run 'mdrun' I am getting 'nan' in output from the first step itself.
So I am wondering what could be the reason for this behavior of 'md-vv' integrator. Thanks Sikandar -- 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
