Journal of Chemical Theory and Computation· 2021Q1
gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS
- 3,119citations
- Q1SCImago
- 2021year
Short summary
gmx_MMPBSA is a new tool that enables end-state free energy calculations from GROMACS molecular dynamics trajectories, offering multiple solvation models and advanced features like alanine scanning with variable dielectric constant.
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Atomic and Molecular Physics, and OpticsPhysics and Astronomy