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

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Name		Name	Last commit message	Last commit date
Latest commit History 211 Commits
bench		bench
doc		doc
run		run
src		src
test		test
.gitignore		.gitignore
Compile.sh		Compile.sh
CompileDebug.sh		CompileDebug.sh
CompileIntel.sh		CompileIntel.sh
CompilePGI.sh		CompilePGI.sh
license		license
modules		modules
readme		readme

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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.

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

Readme

MIT license