Re: [AMBER] Multiple Trajectory MMPBSA

From: Jason Swails <>
Date: Fri, 19 Jul 2013 16:46:34 -0500

On Jul 19, 2013, at 3:03 PM, Bill Miller III <> wrote:

> No, the python version also supports the triple trajectory protocol.

And in fact supports the even more seldomly used double trajectory protocol. The AmberTools manual has a chapter on that should have explicit instructions on running a multiple trajectory binding free energy calculation.

In fact, also supports molsurf SA calcs now, too, so should implement just about all of the functionality.


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Received on Fri Jul 19 2013 - 15:00:02 PDT
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