Topic: molecular-simulation Goto Github
Some thing interesting about molecular-simulation
Some thing interesting about molecular-simulation
molecular-simulation,MoleculeKit: Your favorite molecule manipulation kit
Organization: acellera
molecular-simulation,Atoms In Molecules Neural Network Potential
Organization: aiqm
molecular-simulation,Accurate Neural Network Potential on PyTorch
Organization: aiqm
Home Page: https://aiqm.github.io/torchani/
molecular-simulation,Real time molecular dynamics in the browser using LAMMPS
User: andeplane
molecular-simulation,Implementation of cheap Monte Carlo optimisation of bonds in molecules
User: andrewtarzia
Home Page: https://mchammer.readthedocs.io/en/latest/
molecular-simulation,Scripts to prepare and analyze molecular dynamics simulations
User: andthum
molecular-simulation,
Organization: aqlaboratory
molecular-simulation,AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations
Organization: bsc-cns-eapm
Home Page: https://bsc-cns-eapm.github.io/AdaptivePELE/
molecular-simulation,CHAP is a tool for the functional annotation of ion channel structures:
User: channotation
Home Page: http://www.channotation.org
molecular-simulation,Etomica is a molecular simulation framework written in Java, developed at the Department of Chemical & Biological Engineering at the University at Buffalo.
Organization: etomica
molecular-simulation,Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in slab geometry
User: gitesei
molecular-simulation, :microscope: OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field
User: inniag
molecular-simulation,Tensorflow + Molecules = TensorMol
User: jparkhill
Home Page: http://blogs.nd.edu/parkhillgroup
molecular-simulation,Neural relational inference for molecular dynamics simulations
User: juexinwang
molecular-simulation,Molecular simulation in Julia
Organization: juliamolsim
molecular-simulation,Create, use, and analyze machine learning potentials within the many-body expansion framework.
Organization: keithgroup
Home Page: https://keithgroup.github.io/mbGDML/
molecular-simulation,Monte Carlo and Molecular Dynamics Simulation Package
User: khavernathy
molecular-simulation,Software for the prediction of DEER and PRE data from conformational ensembles.
Organization: kull-centre
molecular-simulation,The architector python package - for 3D metal complex design. C22085
Organization: lanl
molecular-simulation,Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Gromacs, NAMD, CHARMM, LAMMPS, TINKER, CNS/X-PLOR, Q, DESMOND, BOSS and MCPRO.
User: leelasd
Home Page: http://traken.chem.yale.edu/ligpargen/
molecular-simulation,Python tools for quantum chemical calculations
User: lmmentel
molecular-simulation,Toolkit to aid in the analysis of lipid bilayer molecular simulation trajectories.
Organization: lolab-msm
molecular-simulation,Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)
User: lujiarui
molecular-simulation,Universal extensible molecular simulation engine
Organization: lumol-org
Home Page: http://lumol.org/
molecular-simulation,Package to perform minimum-distance distribution analyses of complex solute-solvent interactions
Organization: m3g
Home Page: https://m3g.github.io/ComplexMixtures.jl/
molecular-simulation,Cassandra is a Monte Carlo package to conduct atomistic simulations.
Organization: maginngroup
Home Page: https://cassandra.nd.edu/
molecular-simulation,Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum chemistry package.
Organization: matgenix
Home Page: https://matgenix.github.io/turbomoleio/
molecular-simulation,MDAnalysis is a Python library to analyze molecular dynamics simulations.
Organization: mdanalysis
Home Page: https://mdanalysis.org
molecular-simulation,C++ Library for Electrostatics
User: mlund
molecular-simulation,A Framework for Metropolis Monte Carlo Simulation of Molecular Systems
User: mlund
Home Page: https://faunus.readthedocs.io
molecular-simulation,A package for atom-typing as well as applying and disseminating forcefields
Organization: mosdef-hub
Home Page: https://foyer.mosdef.org
molecular-simulation,A hierarchical, component based molecule builder
Organization: mosdef-hub
Home Page: https://mbuild.mosdef.org
molecular-simulation,Sample molecular simulation workflows using a MoSDeF and community tools
Organization: mosdef-hub
molecular-simulation,A package for managing pair-potential derivation using MultiState Iterative Boltzmann Inversion (MS-IBI)
Organization: mosdef-hub
molecular-simulation,NWChem: Open Source High-Performance Computational Chemistry
User: nwchemgit
Home Page: http://nwchemgit.github.io
molecular-simulation,An interoperable Python framework for biomolecular simulation.
Organization: openbiosim
Home Page: https://biosimspace.openbiosim.org
molecular-simulation,Sire Molecular Simulations Framework
Organization: openbiosim
Home Page: https://sire.openbiosim.org
molecular-simulation,A project (and object) for storing, manipulating, and converting molecular mechanics data.
Organization: openforcefield
Home Page: https://docs.openforcefield.org/projects/interchange
molecular-simulation,Q6 Repository -- EVB, FEP and LIE simulator.
Organization: qusers
molecular-simulation,Tools to interface ChIMES with various external codes.
User: rk-lindsey
Home Page: https://chimes-calculator.readthedocs.io/en/latest/
molecular-simulation,A Unity program to identify the VSPER shape of a molecular compound. Custom C++ backend library to identify the shapes of the molecules and a Unity C# frontend
User: saifaldin14
molecular-simulation,A bare metal Python library for building and manipulating protein molecular structures
User: sarisabban
molecular-simulation,Physical validation of molecular simulations
Organization: shirtsgroup
Home Page: https://physical-validation.readthedocs.io
molecular-simulation,Virtual chemistry simultaion. Visualization of the behavior of particles in 2D and 3D space. Artifical life research.
User: smoren
Home Page: https://smoren.github.io/molecular-ts/
molecular-simulation,Python library for reading, writing, and converting computational chemistry file formats and generating input files.
Organization: theochem
Home Page: https://iodata.readthedocs.io/
molecular-simulation,A toolkit for painting agent-based mesoscale molecular simulations and illustrations.
User: timdecode
molecular-simulation,Open source library to work with molecular systems
Organization: uibcdf
Home Page: https://www.uibcdf.org/MolSysMT/
molecular-simulation,WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
Organization: westpa
Home Page: https://westpa.github.io/westpa
molecular-simulation,Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyTorch.
User: yuyangw
molecular-simulation,A python package designed to communicate among various chemical and materials calculational tools
User: zhang-zhiyuan-zzy
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