A new software framework to create an interoperability layer around the many software packages that are already embedded within the biosimulation community. BioSimSpace will enable rapid development of workflows between these software packages that can then be used in conjunction with existing workflow software such as Knime, Pipeline Pilot, ExTASY etc. This project is currently in an early phase of development, more information can be found here.



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 the project web page.


Other Software:

ProtoMS - a complete protein Monte Carlo free energy simulation package.

Sire - a complete python/C++ molecular simulation framework, particularly focussed around Monte Carlo, QM/MM and free energy methods.

PCAZIP - a toolkit for compression and analysis of molecular dynamics trajectories.

COCO - a tool to enrich an ensemble of structures, obtained e.g. from NMR.

Handy Routines for Ptraj/Cpptraj - additional analysis methods for ptraj and cpptraj.