Raimondas Galvelis (raimis)

raimis

Geek Repo

Company:AstraZeneca

Location:Barcelona, Spain

Home Page:https://www.linkedin.com/in/galvelis

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Organizations
psi4

Raimondas Galvelis's repositories

plumed-pybias

PyBias: PLUMED plug-in with embeded Python

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NNPOps

High-performance operations for neural network potentials

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AToM-OpenMM

OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method

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cf-graph-countyfair

Repo for holding the conda-forge dependency graph and its introspection.

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conda-match

MATCH -- charmm typing tool

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gau2grid

Fast computation of a gaussian and its derivative on a grid

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htmd

High throughput molecular dynamics simulations

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libint

Libint is a high-performance library for computing Gaussian integrals in quantum mechanics

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libxc

Miguel A.L. Marques's Exchange-correlation functionals for density-functional theory wrapped in CMake

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nnpops-feedstock

A conda-smithy repository for nnpops.

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onnx

Open Neural Network Exchange

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openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

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openmm-atmmetaforce-plugin

An OpenMM plugin that implements the Alchemical Transfer Potential

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openmm-atmmetaforce-plugin-feedstock

A conda-smithy repository for openmm-atmmetaforce-plugin.

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openmm-org

Landing page for OpenMM

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openmm-plumed

OpenMM plugin to interface with PLUMED

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openmm-plumed-feedstock

A conda-smithy repository for openmm-plumed.

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openmm-torch

OpenMM plugin to define forces with neural networks

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openmm-torch-feedstock

A conda-smithy repository for openmm-torch.

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plumed2

Development version of plumed 2

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psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

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scikit-learn

scikit-learn: machine learning in Python

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torchani

Accurate Neural Network Potential on PyTorch

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torchmd-net

Neural network potentials based on graph neural networks and equivariant transformers

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