free-energy-calculations
bygptomics· 59 skills
Performs alchemical free-energy calculations including relative binding free energy (RBFE / FEP+) and absolute binding free energy (ABFE) via OpenFE, FEP+, GROMACS, AMBER pmemd, and OpenMM with explicit lambda scheduling, soft-core potentials, MBAR/BAR analysis, cycle-closure validation, and protocol-appropriate enhanced sampling. Compares ML alternatives (Boltz-2 affinity, DeepDock). Use when ranking analogs by binding affinity beyond docking accuracy, performing prospective lead optimization, or validating SAR predictions.
How to install free-energy-calculations?
gptomics/bioskills/free-energy-calculations
$npx -y skills add gptomics/bioskills --skill free-energy-calculationsInstalls into the current project.
›Prefer a prompt? Paste this to your agent
Run `npx skills use "https://github.com/gptomics/bioskills" --skill "gptomics/bioskills/free-energy-calculations"` and follow the generated skill instructions now. Read its complete output, redirecting it to a temporary file first if necessary. Resolve relative paths from the supporting-files directory it provides.
Use the skills in "https://github.com/gptomics/bioskills" that are relevant to the current task. Run `npx skills add "https://github.com/gptomics/bioskills"` and select the relevant skills, then follow their instructions.
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