JMorado
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openmm-ase Public
Implementation of an OpenMM calculator for the ASE package.
Python GNU General Public License v3.0 UpdatedMar 21, 2025 -
openmm-ml Public
Forked from openmm/openmm-mlHigh level API for using machine learning models in OpenMM simulations
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emle-engine Public
Forked from chemle/emle-engineAn engine for electrostatic ML embedding for multiscale modelling.
Python GNU General Public License v2.0 UpdatedFeb 3, 2025 -
openmm Public
Forked from openmm/openmmOpenMM is a toolkit for molecular simulation using high performance GPU code.
C++ UpdatedJan 20, 2025 -
openmm-ml-ani1xnr Public
Example of running an ML/MM simulation using OpenMM-ML with the ANI-1xNR machine learning potential (MLP).
Python UpdatedOct 8, 2024 -
torchani Public
Forked from aiqm/torchaniAccurate Neural Network Potential on PyTorch
Python MIT License UpdatedSep 23, 2024 -
openmm_workshop_july2023 Public
Forked from openmm/openmm_workshops -
openff-interchange Public
Forked from openforcefield/openff-interchangeA project (and object) for storing, manipulating, and converting molecular mechanics data.
Python MIT License UpdatedAug 16, 2024 -
sire Public
Forked from OpenBioSim/sireSire Molecular Simulations Framework
C++ GNU General Public License v3.0 UpdatedJul 29, 2024 -
CUBElib Public
Python library to read, manipulate and visualize CUBE files.
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mlp-train Public
Forked from duartegroup/mlp-trainMLP training for molecular systems
Python MIT License UpdatedApr 8, 2024 -
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PyNEMO Public
Forked from NOC-MSM/pyBDYPyNEMO: a Python based regional NEMO model configuration toolbox.
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glosario Public
Forked from carpentries/glosarioA multilingual glossary for computing and data science terms.
HTML Other UpdatedMay 5, 2023 -
CW-ideas2 Public
Forked from marioa/CW-ideas2Originally a hack day project from CW21 on collating and analysing collaborative ideas and hack day projects from previous Collaborations Workshops. Contact @marioa
HTML MIT License UpdatedMay 4, 2023 -
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2023-02-28-noc_liverpool Public
Forked from NOC-OI/2023-02-28-noc_liverpoolWebpage for Software Carpentry on Feb 28th 2023
HTML Other UpdatedMar 15, 2023 -
xarray Public
Forked from pydata/xarrayN-D labeled arrays and datasets in Python
Python Apache License 2.0 UpdatedMar 4, 2023 -
zarr-python Public
Forked from zarr-developers/zarr-pythonAn implementation of chunked, compressed, N-dimensional arrays for Python.
Python MIT License UpdatedFeb 14, 2023 -
ParaMol Public
A Package for Parametrization of Molecular Mechanics Force Fields
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hugo-cards Public
Forked from bul-ikana/hugo-cardsA bootstrap based minimal hugo theme based on webjeda-cards
SCSS MIT License UpdatedMar 1, 2022 -
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al-folio Public
Forked from alshedivat/al-folioA beautiful, simple, clean, and responsive Jekyll theme for academics
JavaScript MIT License UpdatedJun 18, 2021 -
NanoMC Public
NanoMC is a software that simulates Lennard-Jones fluids inside nanotubes.