Development version of plumed 2
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Updated
Oct 27, 2024 - C++
Development version of plumed 2
Absolute solvation free energy calculations with OpenFF and OpenMM
Collective variables library for molecular simulation and analysis programs
NGC-Learn: Neurobiological Learning and Biomimetic Systems Simulation in Python
WHAM python code to get free-energy profile from US window simulations in 1D
欢迎来到冷电开放项目,这是一个致力于推广冷电技术及其应用的开放项目。Welcome to the Cold Electricity Open Project, an open project dedicated to promoting cold electricity technology and its applications.
A Python library and command line interface for automated free energy calculations
The Open Free Energy toolkit
the simple alchemistry library
GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems
Calculation of water/solvent partition coefficients with Gromacs.
Software to Assess Association Free Energies via Direct Estimative of Partition Functions
A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
Tutorial for the usage of the dcTMD approach and Langevin simulations employing the trypsin-benzamidine complex as example.
the simple alchemistry test set
Extended Phase-Space Simulations with OpenMM
Unified Free Energy Dynamics (UFED) simulations with OpenMM
[NeurIPS 2021] Contrastive learning formulation of the active inference framework, for matching visual goal states.
Application of active inference to reinforcement learning.
Permutationally invariant networks for enhanced sampling (PINES)
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