Collective variables library for molecular simulation and analysis programs
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Updated
Jun 19, 2024 - C++
Collective variables library for molecular simulation and analysis programs
A Python library and command line interface for automated free energy calculations
The Open Free Energy toolkit
Development version of plumed 2
NGC-Learn: Neurobiological Learning and Biomimetic Systems Simulation in Python
the simple alchemistry library
GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems
Tutorial for the usage of the dcTMD approach and Langevin simulations employing the trypsin-benzamidine complex as example.
A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
Extended Phase-Space Simulations with OpenMM
the simple alchemistry test set
Unified Free Energy Dynamics (UFED) simulations with OpenMM
Calculation of water/solvent partition coefficients with Gromacs.
[NeurIPS 2021] Contrastive learning formulation of the active inference framework, for matching visual goal states.
Absolute solvation free energy calculations with OpenFF and OpenMM
Software to Assess Association Free Energies via Direct Estimative of Partition Functions
Application of active inference to reinforcement learning.
Permutationally invariant networks for enhanced sampling (PINES)
Path of least action analysis on energy landscapes
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
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