GROMACS version: 2022.3
GROMACS modification: No
I accidentally deleted all my files from some of my simulations that I would like to continue, but I have the .xtc files backed up on another machine. Is there any way to start a simulation from the last configuration in an xtc file and the starting .gro file? Since they’re lower precision, I assume I somehow have to extract the last configuration and do energy minimization again to get a new starting configuration?
If you perform energy minimization, you aren’t continuing the simulation because now you have an entirely new configuration. Also note that .xtc files do not contain velocities, so you cannot perform an exact continuation from this state. You need a corresponding .cpt file or the same frame as a .trr (assuming you saved velocities) to have any real chance of continuing. Otherwise, you’re just stating a new simulation because you have to randomize velocities again.