The following three features are what personally I would expect from GOMC. The main idea is from the way that Gomacs manages the restart of a simulation.
The restart simulation ends at the run steps of the original simulation, e.g., run (N_Total - N_Restart), now the run steps of the restart simulation seem to be another N_Total steps.
The output can be appended to the original output file automatically in the same way Gromacs does for the restart simulation, in this case, no manual process of the output file is needed after the restart simulation.
With a simple command option to use the checkpoint file to restart the simulation, no need to modify the *conf file manually, since all the modifications actually can be obtained from the initial *conf file
It would be quite similar to what Gromacs provides, and personally, I think this is normally what is expected from a restart simulation, to continue the unfinished simulation to the steps initially set and the output files can be appended automatically.
Personally, I think with these features, the workload from a restart simulation could be reduced a lot.
Thanks for your consideration!
The following three features are what personally I would expect from GOMC. The main idea is from the way that Gomacs manages the restart of a simulation.
*conffile manually, since all the modifications actually can be obtained from the initial *conf fileIt would be quite similar to what Gromacs provides, and personally, I think this is normally what is expected from a restart simulation, to continue the unfinished simulation to the steps initially set and the output files can be appended automatically. Personally, I think with these features, the workload from a restart simulation could be reduced a lot. Thanks for your consideration!