[gmx-users] Announcement: release of FESetup 1.1

Hannes Loeffler Hannes.Loeffler at stfc.ac.uk
Tue Feb 24 16:56:03 CET 2015

Dear Gromacs community,

We are pleased to announce the release of FESetup 1.1.

FESetup is a tool to automate setup of alchemical relative free energy
simulations like thermodynamic integration (TI) and can also be used
for general simulation setup ("equilibration"). The tool will
automatically parameterise ligands (AM1/BCC) and map all atoms of each
mutational pair (for codes supporting the single topology paradigm).
Supported molecular simulation packages implementing free energy
simulation are currently GROMACS, AMBER and Sire (all these codes are
hybrid single/dual topology).

General simulation setup through an abstract MD engine is available for
AMBER, GROMACS, NAMD and DL_POLY. Supported force fields are all modern
AMBER force fields including GAFF. Future plans include extending the
code to support other popular biomolecular simulation software,
additional force fields and parameterisation schemes. We particularly
aim at automatisation where it makes sense and is possible, ease of use
and robustness of the code.

Please find the software at

Kind regards,
Hannes Loeffler.

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