[AMBER] Release of FESetup 1.0

From: Hannes Loeffler <Hannes.Loeffler.stfc.ac.uk>
Date: Thu, 23 Jan 2014 11:03:17 +0000

Dear AMBER community,

we proudly announce the first official release 1.0 of FESetup. FESetup
is a Python2 tool aiding in the automatic setup of alchemical free
energy MD and MC simulations like thermodynamic integration and free
energy perturbation of protein-ligand systems but is also useful for
general simulation e.g. with MM-PBSA post-analysis in mind. The tool
aims particularly at preparation of large sets of ligands, i.e.
parameterisation and morph detection. The current workflow supports
the Amber/GAFF forcefields. Supported simulation packages are Sire
(http://siremol.org/) and Amber (dummy approach and TI as implemented
in the recent Amber version).

Please note that this is still an early release but I am happy to
respond to suggestions, criticism, etc.

The homepage is at the CCPBioSim project web page

The software can be downloaded via

Information on how to install and use FESetup can be found in our Wiki

We also have a user forum and a user mailing list for questions,
discussions, feedback, etc.

In the hope that is is useful software,
Hannes Loeffler
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Received on Thu Jan 23 2014 - 03:30:02 PST
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