A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS
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Oct 18, 2025 - Python
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fep
Here are 26 public repositories matching this topic...
Endstate corrections from MM to QML potential
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Feb 28, 2024 - Python
A place to store background documentation and research that informs specifications and FEPs
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Feb 14, 2025
Data Definition Language Library - the ADTF data description language (Automotive Data and Time-Triggered Framework)
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Feb 12, 2025 - C++
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
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Dec 19, 2024 - CMake
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Feb 12, 2025 - C++
This repository is a bash script to prepare the simulation files for FreeEnergy calculation in GOMC.
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Aug 30, 2019 - Python
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Jul 21, 2022 - C++
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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Oct 29, 2025 - Python
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Dec 19, 2024 - C++
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Feb 12, 2025 - C++
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Feb 12, 2025 - C++
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Feb 12, 2025 - C++
LaTeX thesis layout for the FEP PhD thesis
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Aug 12, 2025 - TeX
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