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14 search results found

Plumed2 ⭐ 308

Development version of plumed 2

Colvars ⭐ 167

Collective variables module for molecular simulation and analysis programs

Alchemlyb ⭐ 161

the simple alchemistry library

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

The Open Free Energy toolkit

A Python library and command line interface for automated free energy calculations

IPython API to visualize MD-trajectories along projected trajectories inside a Jupyter notebook

Calculation of water/solvent partition coefficients with Gromacs.

Unified Free Energy Dynamics (UFED) simulations with OpenMM

Pydhamed ⭐ 17

Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations

Inflecs Free Energy Clustering Tutorial ⭐ 14

Python tutorial for estimating and clustering free energy landscapes with InfleCS.

A Python Package to Automate Thermodynamic Integration Calculations for Free Energy

Paratemp ⭐ 10

A package for molecular dynamics analysis and parallel tempering in GROMACS

Alchemtest ⭐ 9

the simple alchemistry test set

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1-14 of 14 search results

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