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Search results for molecular simulation
molecular-simulation
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50 search results found
Mdanalysis
⭐
1,154
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Nwchem
⭐
442
NWChem: Open Source High-Performance Computational Chemistry
Torchani
⭐
411
Accurate Neural Network Potential on PyTorch
Molly.jl
⭐
344
Molecular simulation in Julia
Htmd
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233
HTMD: Programming Environment for Molecular Discovery
Openmmtools
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214
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
Tensormol
⭐
190
Tensorflow + Molecules = TensorMol
Moleculekit
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183
MoleculeKit: Your favorite molecule manipulation kit
Westpa
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175
WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
Mbuild
⭐
156
A hierarchical, component based molecule builder
Lumol
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113
Universal extensible molecular simulation engine
Iodata
⭐
108
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
Foyer
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105
A package for atom-typing as well as applying and disseminating forcefields
Mcmd
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74
Monte Carlo and Molecular Dynamics Simulation Package
Pytim
⭐
68
a python package for the interfacial analysis of molecular simulations
Faunus
⭐
61
A Framework for Metropolis Monte Carlo Simulation of Molecular Systems
Openff Interchange
⭐
57
A project (and object) for storing, manipulating, and converting molecular mechanics data.
Physical_validation
⭐
52
Physical validation of molecular simulations
Biosimspace
⭐
48
An interoperable Python framework for biomolecular simulation.
Cassandra
⭐
32
Cassandra is a Monte Carlo package to conduct atomistic simulations.
Aimnet
⭐
31
Atoms In Molecules Neural Network Potential
Q6
⭐
30
Q6 Repository -- EVB, FEP and LIE simulator.
Sire
⭐
27
Sire Molecular Simulations Framework
Architector
⭐
24
The architector python package - for 3D organometallic complex design. C22085
Atomify
⭐
22
Real time molecular dynamics in the browser using LAMMPS
Pybilt
⭐
21
Toolkit to aid in the analysis of lipid bilayer molecular simulation trajectories.
Pnerf
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21
Chap
⭐
17
CHAP is a tool for the functional annotation of ion channel structures:
Chemtools
⭐
16
Python tools for quantum chemical calculations
Adaptivepele
⭐
14
AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations
Chimes_calculator
⭐
14
Tools to interface ChIMES with various external codes.
Lifebrush
⭐
13
A toolkit for painting agent-based mesoscale molecular simulations and illustrations.
Complexmixtures.jl
⭐
12
Package to perform minimum-distance distribution analyses of complex solute-solvent interactions
Turbomoleio
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12
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.
Molsysmt
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11
Open source library to work with molecular systems
Nri Md
⭐
11
Neural relational inference for molecular dynamics simulations
Hotpot
⭐
11
A python package designed to communicate among various chemical and materials calculational tools
Nnmdkit
⭐
10
Automated generation of LAMMPS data and input files for polymer neural network molecular dynamics simulations
Msibi
⭐
10
A package for managing pair-potential derivation using MultiState Iterative Boltzmann Inversion (MS-IBI)
Str2str
⭐
10
Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)
Pose
⭐
10
A bare metal Python library for building and manipulating protein molecular structures
Mosdef Workflows
⭐
9
Sample molecular simulation workflows using a MoSDeF and community tools
Mdtools
⭐
8
Scripts to prepare and analyze molecular dynamics simulations
Mbgdml
⭐
8
Create, use, and analyze machine learning potentials within the many-body expansion framework.
Coulombgalore
⭐
7
C++ Library for Electrostatics
Poremapper
⭐
7
cavity shape and size mapping by growing a guest inside a host
Denoise Pretrain Ml Potential
⭐
7
Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyTorch.
Deerpredict
⭐
5
Software for the prediction of DEER and PRE data from conformational ensembles.
Bioshell
⭐
5
Rust package for structure biology, bioinformatics and molecular modeling
Forcefield_template
⭐
5
A template repo for disseminating force fields with foyer
1-50 of 50 search results
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