[AMBER] idecomp in PMEMD?

From: Matthew Guberman-Pfeffer via AMBER <amber.ambermd.org>
Date: Wed, 24 Aug 2022 01:25:31 -0400

Dear AMBER Community,

I’m wondering if the idecomp output is available in PMEMD for thermodynamic integration calculations. The manual makes it clear that it’s available in SANDER, but I wanted to check if it’s also available in PMEMD. If not, is there another way to get a per-residue decomposition of dv/dl?

Best,
Matthew


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Received on Tue Aug 23 2022 - 22:30:03 PDT