Raimondas Galvelis's repositories
plumed-pybias
PyBias: PLUMED plug-in with embeded Python
AToM-OpenMM
OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
cf-graph-countyfair
Repo for holding the conda-forge dependency graph and its introspection.
conda-match
MATCH -- charmm typing tool
gau2grid
Fast computation of a gaussian and its derivative on a grid
htmd
High throughput molecular dynamics simulations
libint
Libint is a high-performance library for computing Gaussian integrals in quantum mechanics
libxc
Miguel A.L. Marques's Exchange-correlation functionals for density-functional theory wrapped in CMake
nnpops-feedstock
A conda-smithy repository for nnpops.
onnx
Open Neural Network Exchange
openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
openmm-atmmetaforce-plugin
An OpenMM plugin that implements the Alchemical Transfer Potential
openmm-atmmetaforce-plugin-feedstock
A conda-smithy repository for openmm-atmmetaforce-plugin.
openmm-org
Landing page for OpenMM
openmm-plumed
OpenMM plugin to interface with PLUMED
openmm-plumed-feedstock
A conda-smithy repository for openmm-plumed.
openmm-torch
OpenMM plugin to define forces with neural networks
openmm-torch-feedstock
A conda-smithy repository for openmm-torch.
plumed2
Development version of plumed 2
scikit-learn
scikit-learn: machine learning in Python
torchmd-net
Neural network potentials based on graph neural networks and equivariant transformers