Dear all,
I would like to know which are the methods provided by PLUMED that are currently implemented in the PLUMED package available in LAMMPS. I cannot find anywhere documentation about this issue and I am quite sure that not all PLUMED functions are currenlty available for LAMMPS.
In particular, I would like to perform Hamiltonian Replica Exchange using PLUMED package and LAMMPS.
I would be very grateful if you could give me any suggestions.
Thank you very much in advance for your support.
Best regards,
Emma Rossi
This is a question for the PLUMED developers and should be asked in their forum or mailing list.
The corresponding code in LAMMPS is rather minimal and generic.
I don’t see a fundamental issue why a replica exchange simulation should not be possible.
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I just did a little searching with google and found this: PLUMED: PLUMED Masterclass 21.5: Simulations with multiple replicas
If you combine the information provided there with the information about running multi-replica simulations with LAMMPS from here 8.1.4. Multi-replica simulations — LAMMPS documentation
you should be able to do the kind of simulation you want to do. The crucial step is the -p/-partition flag to tell LAMMPS to run multiple simulations from a single parallel job. The tricky bit is going to be how to write the inputs so they will write different output files for the different replica and read per-replica restart files etc., but for that one can use for example a world style variable: variable command — LAMMPS documentation