A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS
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Dec 6, 2025 - Python
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fep
Here are 8 public repositories matching this topic...
Endstate corrections from MM to QML potential
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Feb 28, 2024 - Python
An experimental codebase developed to empirically investigate several phenomena predicted by the theoretical framework proposed in the associated research paper, grounded in the Free Energy Principle
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Oct 17, 2025 - Python
This repository is a bash script to prepare the simulation files for FreeEnergy calculation in GOMC.
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Aug 30, 2019 - Python
Alchemical Free Energy Calculations with Grand Canonical Ensemble
python simulation monte-carlo molecular-dynamics openmm alchemy free-energy ion-channel free-energy-perturbation gcmc fep
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Jan 14, 2026 - Python
Structural Analysis of MSLD Trajectories
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Mar 3, 2023 - Python
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