From: Kevin Chan (kevin_at_skblnw.com)
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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