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24 search results found

Plumed2 ⭐ 308

Development version of plumed 2

Python implementation of the multistate Bennett acceptance ratio (MBAR)

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.

Freesolv ⭐ 83

Experimental and calculated small molecule hydration free energies

The Open Free Energy toolkit

Ngc Learn ⭐ 71

NGC-Learn: Predictive Coding and Neurobiologically-Motivated Learning in Python

GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems

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

Guthriesolv ⭐ 29

Experimental small molecule hydration free energy dataset

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

Protocaller ⭐ 18

Full automation of relative protein-ligand binding free energy calculations in GROMACS

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

Absolute solvation free energy calculations with OpenFF and OpenMM

Paratemp ⭐ 10

A package for molecular dynamics analysis and parallel tempering in GROMACS

Fast estimation of ion-pairing for screening electrolytes

Programs for Information Topology Data Analysis

Alchemtest ⭐ 9

the simple alchemistry test set

Manifoldem_python ⭐ 8

ManifoldEM Python suite

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