HREX simulations

[divyabharathi korlepara]

Dear Plumed users,

  I'm running Hamiltonian Replica Exchange (HREX) simulations on a protein system. I've generated scaled topology files for all replicas. The simulations run without errors in the NPT ensemble, but no exchanges are occurring between replicas.

To scale the interactions between protein and water atoms, I used a script sourced from a GitHub repository. Despite following the standard setup, the exchange attempts consistently fail.

I'd appreciate your help in diagnosing the issue. I'm attaching the relevant files for reference,         

Please take a look and let me know how I can resolve this problem.

Thanks,

Divya.

Dr. Divya Bharathi,

Assistant Professor,

Division of Physics,

School of Advanced Sciences,

Vellore Institute of Technology,

Chennai-600127,

INDIA.

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05/30/25, 04:34:16 PM