Compute atom/residue-based interactions on-the-fly

From: Kevin Chan (
Date: Tue Apr 26 2022 - 02:14:59 CDT

 Dear Users,
 I wonder if NAMD could compute atom/residue-based interactions during running. I imagine it would be simply summing up potential energies between two selections. Furthermore, I wonder if such calculations could be extended to modules such as FEP or hamiltonian REMD, which involve modified hamiltonians, so that a pseudo-decomposition could be done afterwards.
 Any comments are greatly appreciated.
 Kevin Ohio State University

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