thonmaker

Femto-Research

Codes for femtosecond laser interaction research

AutoMD.py

An asistant for automating your molecular dynamics

CNN-ASTLSTM

Code for paper "An end-to-end neural network framework for SOH estimation and RUL prediction of lithium battery"

coMD

This package runs collective molecular dynamics simulations, where collective motions from anisotropic network model normal mode analysis drive all-atom dynamics through targeted molecular dynamics simulations and energy minimization

CompFizz

Computational physics exercises following Jos Thijssen's 'Computational Physics' text book.

dft-learning

《能源环境材料计算模拟方法》学习笔记，包括linux基础命令、pbs作业管理系统、vasp、materials studio等。

DMFTwDFT3

A framework to treat strongly correlated materials using beyond-DFT methods

dynamics

Simple classical molecular dynamics code using custom potentials

DynaPhoPy

Phonon anharmonicity analysis from molecular dynamics

EssentialMath

IPMCsMD

Molecular dynamics simulations of ionic polymer metal composites (IPMCs)

Ising

lammpscn

Lattice_dynamics

learn-fireside

Linear_Algebra_With_Python

Lecture Notes for Linear Algebra Featuring Python

LVTHW

materials-for-max-qe2021-online-school

https://gitlab.com/QEF/materials-for-max-qe2021-online-school

MIT-Linear-Algebra-Notes

Notes for MIT-Linear-Algebra

Molecular-Dynamics

Molecular Dynamics implementation, part of the final assignment for the Computational Physics course at the university of Groningen.

mollab

emmm makes molecule manipulated. It is a framework to build and process data for molecule dynamics

pexmd

A parallel and extendable molecular dynamics code

polymer-in-simulation

Project_Fusion

Pyrazinamidase

A Molecular Dynamics simulation project of pyrazinamidase studying its influence in antibiotic resistance of pyrazinamide. The TIP3P water model as implemented in CHARMM (MacKerell) specifies a 3-site rigid water molecule with charges and Lennard-Jones parameters assigned to each of the 3 atoms. In GROMACS the fix shake command can be used to hold the two O-H bonds and the H-O-H angle rigid. A bond style of harmonic and an angle style of harmonic or charmm should also be used.

python_for_data_analysis_2nd_chinese_version

《利用Python进行数据分析·第2版》

Simulation_and_modeling

Projects completed in the course "SI1336 Simulering och modellering" at KTH Royal Institute of Science.

Toy-MD

Python code for learning Molecular Dynamics simulations

Utilities

Bash, C and python useful scripts

yhkimlabwiki

Yoon Hoon Kim wiki page