collective-variables

There are 0 repository under collective-variables topic.

Colvars / colvars
Collective variables library for molecular simulation and analysis programs
simulation molecular-dynamics free-energy namd vmd lammps enhanced-sampling gromacs tinkerhp collective-variables
Language:C++ 192
SSAGES
SSAGESproject / SSAGES
Software Suite for Advanced General Ensemble Simulations
enhanced-sampling collective-variables lammps gromacs hoomd-blue scientific-machine-learning qbox miccom
Language:C++ 81
luigibonati / mlcolvar
A unified framework for machine learning collective variables for enhanced sampling simulations
data-driven collective-variables enhanced-sampling python machine-learning
Language:Python 80
PySAGES
SSAGESLabs / PySAGES
Python Suite for Advanced General Ensemble Simulations
enhanced-sampling gpu-support python miccom pysages collective-variables hoomd-blue scientific-machine-learning openmm hacktoberfest ase jax
Language:Python 51
msultan / SML_CV
Using supervised machine learning to build collective variables for accelerated sampling
supervised-machine-learning supervised-learning machine-learning collective-variables accelerated-sampling metadynamics enhanced-sampling plumed openmm
Language:Jupyter Notebook 27
craabreu / ufedmm
Unified Free Energy Dynamics (UFED) simulations with OpenMM
molecular-dynamics free-energy enhanced-sampling collective-variables metadynamics openmm
Language:Python 22
RedesignScience / cvpack
Useful Collective Variables for OpenMM
collective-variables enhanced-sampling metadynamics molecular-dynamics openmm
Language:Python 8
Ferg-Lab / pines
Permutationally invariant networks for enhanced sampling (PINES)
collective-variables molecular-simulation enhanced-sampling plumed free-energy permutational-invariance
Language:C++ 5
markovmodel / PySFD
collective-variables ensemble molecular-dynamics order-parameters visualization
Language:Python 5
zwpku / colvars-finder
A package to find collective variables of dynamical systems by training neural networks
collective-variables autoencoder eigenfunctions molecular-dynamics-analysis
Language:Python 3
pkmtum / predictive-cvs
Predictive collective variable discovery with deep Bayesian models for atomistic systems.
molecular-dynamics coarse-grained-molecular-dynamics uncertainty-quantification variational-autoencoder generative-model collective-variables
Language:Python 2
rangsimanketkaew / deepcv
Deep learning for collective variables.
collective-variables deep-neural-networks enhanced-sampling metadynamics
Language:Python 1
RedesignScience / openmm-cpp-forces
Platform-agnostic OpenMM Forces
collective-variables enhanced-sampling molecular-dynamics openmm
Language:C++ 0
jmbr / colvars-gaussian-processes
Use Gaussian processes as collective variables in molecular simulations with NAMD. Moved to https://git.sr.ht/~jmbr/colvars-gaussian-processes
collective-variables gaussian-processes molecular-dynamics
Language:Tcl