[AMBER] How to compute pairwise interaction between masks

From: Matthew Guberman-Pfeffer <matthew.guberman-pfeffer.uconn.edu>
Date: Fri, 10 Sep 2021 17:26:27 -0400

Dear Amber Community,

I want to compute the interaction energy between two masks, not for the atoms within a given mask (i.e. something akin to the PairInteraction feature of NAMD). Is there a way to do this in CPPTRAJ? I’ve looked at the pairwise function, but that feature doesn’t seem to compute the energy between two masks.

Best,
Matthew
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Received on Fri Sep 10 2021 - 14:30:02 PDT