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Sample codes for my CUDA programming book
Created
2019-05-03
919 commits to master branch, last one 10 months ago
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Created
2015-04-04
7,048 commits to develop branch, last one a day ago
Graphics Processing Units Molecular Dynamics
Created
2017-07-14
3,737 commits to master branch, last one 7 days 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
423 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 about a year ago
Sample codes for my book on molecular dynamics simulation
Created
2020-06-14
744 commits to master branch, last one 23 days 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
526 commits to master branch, last one 3 months ago
Molecular dynamics simulation software
Created
2018-06-20
280 commits to master branch, last one 11 months ago
A differentiable simulator for scientific machine learning (SciML) with N-body problems, including astrophysical and molecular dynamics
Created
2018-07-24
172 commits to master branch, last one 26 days ago
RadonPy is a Python library to automate physical property calculations for polymer informatics.
Created
2022-03-17
108 commits to develop branch, last one 5 months 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
1,372 commits to main branch, last one 3 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
1,068 commits to main branch, last one 16 days ago
LAMMPS tutorials for both beginners and advanced users
Created
2021-01-20
1,182 commits to version2.0 branch, last one 2 days ago
Monte Carlo and Molecular Dynamics Simulation Package
Created
2017-02-25
1,193 commits to master branch, last one 4 months ago
A solar system simulator with Verlet, using OpenGL for displaying.
Created
2016-05-18
256 commits to master branch, last one 3 months ago
Automated omics-scale protein modeling and simulation setup.
Created
2013-12-09
636 commits to master branch, last one 2 years ago
This repository has no description...
Created
2021-01-13
38 commits to main branch, last one 21 days ago
Real time molecular dynamics in the browser using LAMMPS
Created
2021-04-25
200 commits to main branch, last one 12 days ago