Did you forget to set an initial temperature distribution? In your mdp you set gen_vel to no. So it will not create an initial velocity distribution matching your temperature. For the first simulation of your workflow, you should set gen_vel: yes and continuation: no. Then for all simulation that build on top of that simulation you use the velocities from the last timestep of the previous one (mdrun -t flag) and disable gen_vel + set continuation to yes.
Also consider running your first simulation with berenden barostat to quickly equilibrate the pressure. For actual sampling of the configuration space you should then switch to parrinello since berendson doesnt sample the ensemble correctly. Both temperature and pressure should equilibrate very quickly in a martini simulation, allowing to increase the timestep to 3 fs or more rather quickly. Hope this helps! Daniel -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
