[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
http://www.ccpbiosim.ac.uk/flagship#fes

The software can be downloaded via
http://ccpforge.cse.rl.ac.uk/gf/project/ccpbiosim/frs/

Information on how to install and use FESetup can be found in our Wiki
http://ccpforge.cse.rl.ac.uk/gf/project/ccpbiosim/wiki/

We also have a user forum and a user mailing list for questions,
discussions, feedback, etc.
http://ccpforge.cse.rl.ac.uk/gf/project/ccpbiosim/forum/
http://ccpforge.cse.rl.ac.uk/gf/project/ccpbiosim/mailman/



In the hope that is is useful software,
Hannes Loeffler

-- 
Scanned by iCritical.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber

Received on Thu Jan 23 2014 - 03:30:02 PST