Topic: molecular-dynamics Goto Github
Some thing interesting about molecular-dynamics
Some thing interesting about molecular-dynamics
molecular-dynamics,the simple alchemistry library
Organization: alchemistry
Home Page: https://alchemlyb.readthedocs.io
molecular-dynamics,Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Code" button, or follow the "Releases" link below.
User: allen-tildesley
molecular-dynamics,Python interface of cpptraj
Organization: amber-md
Home Page: https://amber-md.github.io/pytraj
molecular-dynamics,[ICLR'23 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
Organization: atomicarchitects
Home Page: https://arxiv.org/abs/2206.11990
molecular-dynamics,[ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
Organization: atomicarchitects
Home Page: https://arxiv.org/abs/2306.12059
molecular-dynamics,SchNetPack - Deep Neural Networks for Atomistic Systems
Organization: atomistic-machine-learning
molecular-dynamics,Notebook-integrated tools for molecular simulation and visualization
Organization: autodesk
Home Page: http://moldesign.bionano.autodesk.com
molecular-dynamics,GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2023 supported).
Organization: becksteinlab
Home Page: https://gromacswrapper.readthedocs.org
molecular-dynamics,Graphics Processing Units Molecular Dynamics
User: brucefan1983
Home Page: https://gpumd.org/dev
molecular-dynamics,Sample codes for my book on molecular dynamics simulation
User: brucefan1983
molecular-dynamics,The chemistry library you were waiting for
Organization: chemlab
Home Page: chemlab.github.com/chemlab
molecular-dynamics,Interaction Fingerprints for protein-ligand complexes and more
Organization: chemosim-lab
Home Page: https://prolif.readthedocs.io
molecular-dynamics,A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
Organization: choderalab
Home Page: http://openmmtools.readthedocs.io
molecular-dynamics,Experiments with expanded ensembles to explore chemical space
Organization: choderalab
Home Page: http://perses.readthedocs.io
molecular-dynamics,An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
Organization: choderalab
Home Page: http://getyank.org
molecular-dynamics,Collective variables library for molecular simulation and analysis programs
Organization: colvars
Home Page: http://colvars.github.io/
molecular-dynamics,A deep learning package for many-body potential energy representation and molecular dynamics
Organization: deepmodeling
Home Page: https://docs.deepmodeling.com/projects/deepmd/
molecular-dynamics,The ESPResSo package
Organization: espressomd
Home Page: https://espressomd.org
molecular-dynamics,Folding@home COVID-19 efforts
Organization: foldingathome
Home Page: https://foldingathome.org
molecular-dynamics,Powerful, efficient particle trajectory analysis in scientific Python.
Organization: glotzerlab
Home Page: https://freud.readthedocs.io
molecular-dynamics,Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
Organization: glotzerlab
Home Page: http://glotzerlab.engin.umich.edu/hoomd-blue
molecular-dynamics,A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
User: jewettaij
Home Page: http://www.moltemplate.org
molecular-dynamics,Tensorflow + Molecules = TensorMol
User: jparkhill
Home Page: http://blogs.nd.edu/parkhillgroup
molecular-dynamics,🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Organization: judftteam
molecular-dynamics,Molecular simulation in Julia
Organization: juliamolsim
molecular-dynamics,Public development project of the LAMMPS MD software package
Organization: lammps
Home Page: https://www.lammps.org
molecular-dynamics,A curated list of Python packages related to chemistry
User: lmmentel
molecular-dynamics,Universal extensible molecular simulation engine
Organization: lumol-org
Home Page: http://lumol.org/
molecular-dynamics,Packmol - Initial configurations for molecular dynamics simulations
Organization: m3g
Home Page: http://m3g.github.io/packmol
molecular-dynamics,🚂 Python API for Emma's Markov Model Algorithms 🚂
Organization: markovmodel
Home Page: http://pyemma.org
molecular-dynamics,MDAnalysis is a Python library to analyze molecular dynamics simulations.
Organization: mdanalysis
Home Page: https://mdanalysis.org
molecular-dynamics,An open library for the analysis of molecular dynamics trajectories
Organization: mdtraj
Home Page: http://mdtraj.org
molecular-dynamics,Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Organization: mir-group
Home Page: https://www.nature.com/articles/s41467-023-36329-y
molecular-dynamics,NequIP is a code for building E(3)-equivariant interatomic potentials
Organization: mir-group
Home Page: https://www.nature.com/articles/s41467-022-29939-5
molecular-dynamics,Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.
Organization: mobleylab
molecular-dynamics,A hierarchical, component based molecule builder
Organization: mosdef-hub
Home Page: https://mbuild.mosdef.org
molecular-dynamics,:building_construction: Statistical models for biomolecular dynamics :building_construction:
Organization: msmbuilder
Home Page: http://msmbuilder.org
molecular-dynamics,Variational Autoencoder for Dimensionality Reduction of Time-Series
Organization: msmbuilder
molecular-dynamics,The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
Organization: openforcefield
Home Page: http://openforcefield.org
molecular-dynamics,OpenMM is a toolkit for molecular simulation using high performance GPU code.
Organization: openmm
molecular-dynamics,p4vasp, the VASP Visualization Tool
User: orest-d
Home Page: http://www.p4vasp.at
molecular-dynamics,Tool to build force field input files for molecular simulation
Organization: paduagroup
molecular-dynamics,Development version of plumed 2
Organization: plumed
Home Page: https://www.plumed.org
molecular-dynamics,Differentiate all the things!
User: proteneer
molecular-dynamics,pyiron - an integrated development environment (IDE) for computational materials science.
Organization: pyiron
Home Page: http://pyiron.org
molecular-dynamics,LAMMPS inputs and data files
User: simongravelle
Home Page: https://lammpstutorials.github.io/
molecular-dynamics,sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model
User: stefanch
Home Page: http:/www.sgdml.org
molecular-dynamics,Pytorch differentiable molecular dynamics
Organization: torchmd
molecular-dynamics,End-To-End Molecular Dynamics (MD) Engine using PyTorch
Organization: torchmd
molecular-dynamics,Neural network potentials
Organization: torchmd
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