On Fri, Jul 26, 2019, Lod King wrote:
>
>I would like to calculate the delta G of my protein (no ligand) with
>different short ns .dcd files.
"delta G" implies a difference in free energy between two end points.
But it's not clear what the endpoints are that you have in mind.
That said, look for "MM-PBSA" in the Tutorials tab at ambermd.org.
That will give you and idea of what can be done.
....dac
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Received on Fri Jul 26 2019 - 12:30:03 PDT
