[AMBER] Rotational PMF Question

From: Matthew Guberman-Pfeffer via AMBER <amber.ambermd.org>
Date: Sat, 10 Jun 2023 02:58:18 -0400

Dear AMBER community,

I’m wondering how to calculate the PMF for rotating one of the protein domains in a dimer complex. Basically, the dimer is aligned along the z-axis and I want to rotate one of the domains about the z-axis while holding the other domain fixed.

I’d greatly appreciate any suggestions for how to accomplish this idea?


AMBER mailing list
Received on Sat Jun 10 2023 - 00:00:02 PDT
Custom Search