GROMACS version: 2020.2
GROMACS modification: Yes/No
I tried to run a 500ns simulation using Gromacs 2020.2. But due to a power cut, my pc stopped and the simulation was terminated after about 450 ns. How can I resume the simulation now?
I do not have the cpt file that can be used to resume the simulation!
Hello,
if you do not have the checkpoint file, but do have a trajectory with velocities, you can extract the last frame from that and start a new simulation from that time step. Use the gmx grompp -t flag. Per the documentation, it should take the last saved frame from it when creating the new .tpr file.
Regards,
Petter