Hello everyone,
we are delighted to announce the release of FESetup 1.2.
FESetup is a tool to automate the setup of (relative) alchemical free
energy simulations like thermodynamic integration (TI) and free energy
perturbation (FEP) as well as post–processing methods like MM–PBSA and
LIE. FESetup can also be used for general simulation setup
("equilibration") through an abstract MD engine. The latest releases
are available from our project web page at
http://www.hecbiosim.ac.uk/fesetup
Release notes can be found at
https://ccpforge.cse.rl.ac.uk/gf/project/ccpbiosim/wiki/?pagename=Releases
Many thanks,
Hannes Loeffler.
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