Documentation: interfacing MD codes with multiple replica

[hmcezar]

I know some MD codes do not work with multiple replicas and PLUMED.

I would like to implement multiple replicas in my code, specifically for trying metainference with the ISDB module. However, the developer documentation is not very clear on what PLUMED needs in order to have multiple replica simulations.

For example, the MPI communicator should be one for all replicas or each replica should have its own? Do I need to spawn a PLUMED object for each replica? I think the documentation would be much richer if it included such information.

Could anyone help me giving general guidelines on how to make it work? If so, I can try to update the docs later.

[carlocamilloni]

This is a good point. Anyway to start you can have a look at src/cltools/Driver.cpp the plumed driver is implemented to work with replicas. In general you have a communicator associated to the single replica parallelisation and one with the replicas.