Topic: molecular-mechanics Goto Github
Some thing interesting about molecular-mechanics
Some thing interesting about molecular-mechanics
molecular-mechanics,A python GROMACS interface for MD simulations of organic molecular crystals
User: abelcarreras
Home Page: https://gromorg.readthedocs.io
molecular-mechanics,Analysis postprocessing utilities for my molecular dynamics simulations of LiTFSI-Ether mixtures
User: andthum
molecular-mechanics,Scripts to prepare and analyze molecular dynamics simulations
User: andthum
molecular-mechanics,Transfer Li ions from cathode to anode in MD simulations
User: andthum
molecular-mechanics,Optical Centrifuge for Diatomic Molecules
User: cchandre
molecular-mechanics,Quantum to Molecular Mechanics (Q2MM)
User: ericchansen
molecular-mechanics,Multi-Methods for Molecules and Condensed Systems
User: flavianowilliams
molecular-mechanics,Code for the paper "Theoretical Investigation of Inorganic Particulate Matter: The Case of Water Adsorption on a NaCl Particle Model Studied Using Grand Canonical Monte Carlo Simulations" and Bachelor's Thesis "Cluster Analysis on the Results of Molecular Simulation of the Water Adsorption Process on Atmospheric Particulate Models"
User: giocoal
Home Page: https://doi.org/10.3390/inorganics11110421
molecular-mechanics,:arrow_right_hook: QM/MM interfacing in Python :leftwards_arrow_with_hook:
Organization: insilichem
Home Page: https://garleek.readthedocs.io
molecular-mechanics,
User: maclav3
molecular-mechanics,Python implementation of the MMSchema specification. Provides fundamental models for molecular mechanics.
Organization: molssi
Home Page: https://molssi.github.io/mmelemental
molecular-mechanics,Molecular Mechanics Interoperable Components
Organization: molssi
Home Page: https://mm-portal.netlify.app/mmic
molecular-mechanics,Strategy MMIC for force field parameter assignment
Organization: molssi
molecular-mechanics,Tactic MMIC for force field parameter assignment with gmx
Organization: molssi
molecular-mechanics,Tactic MMIC translator for MDAnalysis/MMSchema
Organization: molssi
molecular-mechanics,Tactic MMIC translator for OpenFF/MMSchema
Organization: molssi
molecular-mechanics,Strategy MMIC for energy optimization
Organization: molssi
molecular-mechanics,Tactic MMIC for energy optimization using gmx
Organization: molssi
molecular-mechanics,Tactic MMIC translator for ParmEd/MMSchema
Organization: molssi
molecular-mechanics,Tactic MMIC translator for QCSchema/MMSchema
Organization: molssi
molecular-mechanics,Strategy MMIC translator for MMSchema
Organization: molssi
molecular-mechanics,A specification for particle & molecular mechanics
Organization: molssi
Home Page: https://molssi.github.io/mmschema
molecular-mechanics,A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
Organization: nlesc-nano
molecular-mechanics,A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.
Organization: nlesc-nano
molecular-mechanics,A collection of tutorials for the analysis of nanocrystals.
Organization: nlesc-nano
molecular-mechanics,An explainable inductive learning model on gene regulatory and toxicogenomic knowledge graph (under development...)
User: nyxflower
molecular-mechanics,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-mechanics,Cheminformatics course at HCMUTE.
User: phatdatnguyen
molecular-mechanics,MM code for QM people
User: ryanmrichard
Home Page: https://ryanmrichard.github.io/ForceManII/
molecular-mechanics,Physical validation of molecular simulations
Organization: shirtsgroup
Home Page: https://physical-validation.readthedocs.io
molecular-mechanics,Retrieve the molecules from the ChEBI site, and parse them and extract the information important for the execution of the Nauty mckay algorithm.
User: tarekmebrouk
molecular-mechanics,Python library for reading, writing, and converting computational chemistry file formats and generating input files.
Organization: theochem
Home Page: https://iodata.readthedocs.io/en/latest/index.html
molecular-mechanics,Tinker: Software Tools for Molecular Design
Organization: tinkertools
Home Page: https://dasher.wustl.edu/tinker/
molecular-mechanics,Tinker9: Next Generation of Tinker with GPU Support
Organization: tinkertools
molecular-mechanics,This repository contains all the course materials that are used in the "Chemo-informatics and computational drug design" course teaches at the University of Antwerp (Belgium)
User: uamcantwerpen
molecular-mechanics,Molecular Mechanics in OCaml
User: unixjunkie
molecular-mechanics,Van der Waals 3D grid initialization benchmark
User: unixjunkie
molecular-mechanics,A repository for the final project implementing/applying Boltzmann generators for Computational Statistical Physics (PHYS 7810) at CU Boulder
User: wehs7661
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