[AMBER] Esander and multiple topologies

From: Matthew Guberman-Pfeffer <matthew.guberman-pfeffer.uconn.edu>
Date: Thu, 2 Sep 2021 13:07:16 -0400

Dear Amber Community,

I’d like to run separate instances of esander using two different topologies loaded into the same cpptraj session. Is this possible? I don’t see an option for the esander command to specify which topology to use. I tried a sequential approach of loading in prmtop #1, running esander, then loading in prmtop #2 and running esander again, but the energies look identical, causing me to think that esander was always using the first loaded topology.


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Received on Thu Sep 02 2021 - 10:30:03 PDT
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