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 http://www.hecbiosim.ac.uk/repo/download/2-software/3-fesetup Kind regards, Hannes Loeffler. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.