BLaDE
BLaDE is a Basic Lambda Dynamics Engine for molecular dynamics based alchemical free energy calculations using multisite lambda dynamics on graphical processor units.
Install / Use
/learn @RyanLeeHayes/BLaDEREADME
Purpose: BLaDE is a Basic Lambda Dynamics Engine for molecular dynamics based alchemical free energy calculations using multisite lambda dynamics on graphical processor units.
Citation: Please read and cite the following manuscript when using BLaDE. Hayes, R. L.; Buckner, J.; Brooks III, C. L. BLaDE: A Basic Lambda Dynamics Engine for GPU Accelerated Molecular Dynamics Free Energy Calculations Journal of Chemical Theory and Computation, 2021, 17, 6799-6807 https://pubs.acs.org/doi/10.1021/acs.jctc.1c00833
Usage: For installation and usage instructions, see doc/MAIN.txt.
