[AMBER] tMD and free energy calculation

From: Elena Gomez <elengr93.hotmail.com>
Date: Mon, 9 Sep 2019 08:38:22 +0000

I performed a tMD to study the opening of a loop in two similar proteins (wild type and mutant). In the tMD of the mutant the opening does not occur, and I need to calculate the energy difference between open and closed conformation for both proteins to explain it, how can I do it?

Thank you.
AMBER mailing list
Received on Mon Sep 09 2019 - 02:00:01 PDT
Custom Search