[AMBER-Developers] Updates to how Amber handles softcore free energy calculations

From: David A Case <david.case.rutgers.edu>
Date: Thu, 5 Sep 2019 09:39:30 -0400

Hi everyone:

We have posted some updates to the Amber softcore codes, to fix a
problem in how 1-4 interactions between softcore and non-softcore
regions are handled. See the explanation here:


We encourage you to apply these updates if you are doing softcore free
energy calculations. If you are using the master (development) branch,
you need to set "gti_add_sc=1" to your inputs, since this value is not
(yet) the default in the master branch.


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Received on Thu Sep 05 2019 - 07:00:02 PDT
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