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Sample codes for my CUDA programming book
Created
2019-05-03
922 commits to master branch, last one about a month ago
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Created
2015-04-04
7,170 commits to develop branch, last one a day ago
Graphics Processing Units Molecular Dynamics
Created
2017-07-14
4,914 commits to master branch, last one a day ago
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 ...
Created
2015-03-27
429 commits to master branch, last one 7 months ago
Sample codes for my book on molecular dynamics simulation
Created
2020-06-14
745 commits to master branch, last one 2 months ago
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
Created
2013-10-22
3,094 commits to master branch, last one 2 years ago
RadonPy is a Python library to automate physical property calculations for polymer informatics.
Created
2022-03-17
110 commits to develop branch, last one 2 months ago
Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.
Created
2017-10-21
558 commits to master branch, last one about a month ago
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
json-schema
data-parsing
file-formats
input-output
file-converter
file-conversion
quantum-chemistry
molecular-dynamics
file-format-library
molecular-mechanics
molecular-simulation
computational-biology
computational-physics
file-format-converter
theoretical-chemistry
computational-chemistry
quantum-chemistry-packages
quantum-chemistry-programs
molecular-dynamics-simulation
molecular-electronic-structure
Created
2017-08-13
1,575 commits to main branch, last one 27 days ago
A differentiable simulator for scientific machine learning (SciML) with N-body problems, including astrophysical and molecular dynamics
Created
2018-07-24
179 commits to master branch, last one 5 months ago
Molecular dynamics simulation software
Created
2018-06-20
280 commits to master branch, last one about a year ago
LAMMPS tutorials for both beginners and advanced users
Created
2021-01-20
1,305 commits to main branch, last one 21 days ago
Flexible implementation of cell lists to map the calculations of particle-pair dependent functions, such as forces, energies, neighbor lists, etc.
Created
2021-06-05
1,110 commits to main branch, last one about a month ago
Monte Carlo and Molecular Dynamics Simulation Package
Created
2017-02-25
1,194 commits to master branch, last one 8 months ago
Geometric deep learning of protein–DNA binding specificity
Created
2023-04-20
124 commits to main branch, last one 22 days ago
This repository has no description...
Created
2021-01-13
44 commits to main branch, last one 3 months ago
A solar system simulator with Verlet, using OpenGL for displaying.
Created
2016-05-18
258 commits to master branch, last one 6 days ago
Real time molecular dynamics in the browser using LAMMPS
Created
2021-04-25
268 commits to main branch, last one 21 days ago
Automated omics-scale protein modeling and simulation setup.
Created
2013-12-09
636 commits to master branch, last one 3 years ago
MiniMD Molecular Dynamics Mini-App
Created
2016-07-05
160 commits to master branch, last one about a month ago
RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based on MATLAB language, including formatting the reactive force fiel...
Created
2021-08-21
90 commits to main branch, last one 2 days ago