BLaDE

• Hayes, R. L.; Buckner, J.; Brooks, C. L., III. BLaDE: A Basic Lambda Dynamics Engine for GPU-Accelerated Molecular Dynamics Free Energy Calculations. J Chem Theory Comput 2021, 17 (11), 6799-6807. DOI: 10.1021/acs.jctc.1c00833.

BLaDE is a Basic Lambda Dynamics Engine for molecular dynamics based alchemical free energy calculations using multisite lambda dynamics on graphical processor units.

BLaDe was developed within the Brooks Research Group at the University of Michigan and is currently overseen by Ryan Hayes at the University of California, Irvine.

To download the BLaDe GitHub repository (housed on Ryan's site) execute the command: git clone [email protected]:RyanLeeHayes/BLaDE.git.

BLaDe is also fully integrated and distributed as part of the CHARMM/pyCHARMM software availble free of charge for academic and government laboratories.

To install the repository clone it on your local computer and then:

retreiveSubmodule.sh