ls1mardyn/ls1-mardyn

ls1-MarDyn is a massively parallel Molecular Dynamics (MD) code for large systems. Its main target is the simulation of thermodynamics and nanofluidics. ls1-MarDyn is designed with a focus on performance and easy extensibility.

Language: C++ - Size: 313 MB - Last synced at: about 1 hour ago - Pushed at: about 12 hours ago - Stars: 30 - Forks: 15

brucefan1983/GPUMD

Graphics Processing Units Molecular Dynamics

Language: Cuda - Size: 305 MB - Last synced at: 2 days ago - Pushed at: 2 days ago - Stars: 574 - Forks: 137

MDAnalysis/mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

Language: Python - Size: 512 MB - Last synced at: 2 days ago - Pushed at: 3 days ago - Stars: 1,423 - Forks: 713

WeeYeZhi/master_logbook_web_app

This is the digital version of my master project's logbook that is created by using Streamlit Python package to document all the command lines and codes that I ran to do my project so that other researchers can later reproduce the exact same analysis results

Language: Python - Size: 461 KB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 0 - Forks: 0

ccp5UK/dl-poly

mirrored from https://gitlab.com/ccp5/dl-poly/

Language: Fortran - Size: 39.9 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 9 - Forks: 1

BHM-Bob/LazyDock

LazyDock: Lazy Dock, Easy Life

Language: Python - Size: 627 KB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 0 - Forks: 0

jorbDehmel/lammps_ARBFN

ARBFN: A LAMMPS extension for arbitrary externally-defined fixes. Allows the communication of one "controller" process with any number of LAMMPS instances within an MPI runtime.

Language: C++ - Size: 32.8 MB - Last synced at: 6 days ago - Pushed at: 6 days ago - Stars: 1 - Forks: 0

yesint/molar

Repository for molar crate and its dependencies

Language: Rust - Size: 84.8 MB - Last synced at: 6 days ago - Pushed at: 6 days ago - Stars: 32 - Forks: 2

cmelab/flowerMD

Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.

Language: Python - Size: 35.6 MB - Last synced at: 1 day ago - Pushed at: 6 days ago - Stars: 18 - Forks: 9

calpolyccg/MDSAPT

SAPT energy calculator built using MDAnalysis and Psi4

Language: Python - Size: 8.49 MB - Last synced at: 8 days ago - Pushed at: 8 days ago - Stars: 14 - Forks: 5

ml-jku/LaM-SLidE

Code for the paper LaM-SLidE - Latent Space Modeling of Spatial Dynamical Systems via Linked Entities

Language: Python - Size: 27.2 MB - Last synced at: 10 days ago - Pushed at: 10 days ago - Stars: 11 - Forks: 1

cbc-univie/protex

Proton exchange in solvent molecules using openMM

Language: Python - Size: 182 MB - Last synced at: 12 days ago - Pushed at: 12 days ago - Stars: 8 - Forks: 0

gxf1212/notes

My notes site. About techniques, research notes and courses.

Language: TeX - Size: 310 MB - Last synced at: 12 days ago - Pushed at: 12 days ago - Stars: 1 - Forks: 0

ci-lab-cz/streamd

Fully automated high-throughput MD pipeline

Language: Python - Size: 6.24 MB - Last synced at: 8 days ago - Pushed at: 20 days ago - Stars: 60 - Forks: 16

mogura-rs/mogura

A molecular graphic toy visualizer in Rust

Language: Rust - Size: 31.7 MB - Last synced at: 14 days ago - Pushed at: 14 days ago - Stars: 3 - Forks: 0

Allen-Tildesley/examples

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 follow the "Releases" link below.

Language: Fortran - Size: 3.05 MB - Last synced at: 14 days ago - Pushed at: 14 days ago - Stars: 315 - Forks: 104

IsabelThompson97/VersionControlled

Language: Jupyter Notebook - Size: 16.6 MB - Last synced at: 18 days ago - Pushed at: 18 days ago - Stars: 0 - Forks: 0

SIRAHFF/documentation

SIRAH Force Field

Size: 200 MB - Last synced at: 19 days ago - Pushed at: 19 days ago - Stars: 7 - Forks: 5

m3g/CellListMap.jl

Flexible implementation of cell lists to map the calculations of particle-pair dependent functions, such as forces, energies, neighbor lists, etc.

Language: Julia - Size: 15.9 MB - Last synced at: 19 days ago - Pushed at: 19 days ago - Stars: 95 - Forks: 5

brucefan1983/CUDA-Programming

Sample codes for my CUDA programming book

Language: Cuda - Size: 9.13 MB - Last synced at: 19 days ago - Pushed at: 4 months ago - Stars: 1,712 - Forks: 347

theochem/iodata

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

Language: Python - Size: 5.07 MB - Last synced at: 8 days ago - Pushed at: 3 months ago - Stars: 137 - Forks: 48

ramirezlab/ramirezlab.github.io

The Website of the Ramiréz Lab

Language: HTML - Size: 349 MB - Last synced at: 20 days ago - Pushed at: 20 days ago - Stars: 4 - Forks: 1

wolberlab/pyrod

PyRod - Tracing water molecules in molecular dynamics simulations

Language: Python - Size: 1.74 MB - Last synced at: 8 days ago - Pushed at: over 4 years ago - Stars: 47 - Forks: 8

tylerdolezal/hybrid_MCMD

An algorithm that automates and simplifies the execution of a hybrid MC/MD approach.

Language: Python - Size: 313 KB - Last synced at: 22 days ago - Pushed at: 22 days ago - Stars: 0 - Forks: 0

lammpstutorials/lammpstutorials.github.io

LAMMPS tutorials for both beginners and advanced users

Language: Shell - Size: 733 MB - Last synced at: 22 days ago - Pushed at: 22 days ago - Stars: 114 - Forks: 20

RadonPy/RadonPy

RadonPy is a Python library to automate physical property calculations for polymer informatics.

Language: Python - Size: 4.89 MB - Last synced at: 19 days ago - Pushed at: 4 months ago - Stars: 176 - Forks: 28

van-richard/CodingNotes

Things I've learning in Computational Chemistry

Language: HTML - Size: 500 MB - Last synced at: 27 days ago - Pushed at: 27 days ago - Stars: 0 - Forks: 1

SciML/NBodySimulator.jl

A differentiable simulator for scientific machine learning (SciML) with N-body problems, including astrophysical and molecular dynamics

Language: Julia - Size: 600 KB - Last synced at: 8 days ago - Pushed at: 8 months ago - Stars: 136 - Forks: 19

Yuanming-Song/gmx2charmm

GROMACS to CHARMM Force Field File Converter

Language: Shell - Size: 383 KB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 0 - Forks: 0

aai-research-lab/Oasis

Oasis: Software for automated MD simulation setup

Size: 1.95 KB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 0 - Forks: 0

alexrmelnick/Molecular-Dynamics-Simulation

EC527 High Performance Programming with Multicore and GPUs Final Project: Molecular Dynamics Simulator with Cell Lists and Range-Limited Forces

Language: Jupyter Notebook - Size: 959 KB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 0 - Forks: 0

YogiOnBioinformatics/Teaching-Assistant-Computational-Structural-Biology

Course schedule from experience as a selected Undergraduate Teaching Assistant at the University of Pittsburgh course, BIOSC 1540 - Computational Structural Biology, taught by Dr. Jacob Durrant.

Language: Python - Size: 78.1 KB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 0 - Forks: 0

khavernathy/mcmd

Monte Carlo and Molecular Dynamics Simulation Package

Language: C++ - Size: 20.5 MB - Last synced at: 10 days ago - Pushed at: 11 months ago - Stars: 86 - Forks: 19

AATsukanov/a-C_nanoparticles

Data and models for project on Collision of amorphous carbon nanoparticles, adhesion, aggregation and bouncing by molecular dynamics (Alexey A.Tsukanov and Nikolai V. Brilliantov)

Size: 42 KB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 1 - Forks: 0

uibcdf/molsysmt

Open source library to work with molecular systems

Language: Python - Size: 373 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 13 - Forks: 3

ToruNiina/Coffee-mill

Molecular Dynamics Trajectory Analysis Tools

Language: C++ - Size: 832 KB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 5 - Forks: 0

MDAnalysis/membrane-curvature

MDAnalysis tool to calculate membrane curvature.

Language: Python - Size: 42.3 MB - Last synced at: 8 days ago - Pushed at: 10 months ago - Stars: 32 - Forks: 8

pritampanda15/Molecular-Dynamics

Self explained tutorial for molecular dynamics simulation using gromacs

Language: Shell - Size: 30.8 MB - Last synced at: 1 day ago - Pushed at: 7 months ago - Stars: 23 - Forks: 11

rjdkmr/do_x3dna

To analyze fluctuations in DNA or RNA structures in molecular dynamics trajectories.

Language: Python - Size: 129 MB - Last synced at: 16 days ago - Pushed at: about 2 months ago - Stars: 25 - Forks: 12

XTR1984/mychem3d

Pseudochemical 3d simulator

Language: Python - Size: 5.84 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 0 - Forks: 0

gromacstutorials/gromacstutorials.github.io

Repository of the gromacstutorials webpage

Size: 155 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 11 - Forks: 1

dadaoqiuzhi/RMD_Digging

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 field parameters, statistic anasysis of structures, trajectories and mechanisms and output of the visualization files.

Language: MATLAB - Size: 20.8 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 38 - Forks: 9

pegerto/mdakit_sasa

Toolkit to calculate the surface accessible area of a molecular dynamic trajectory

Language: Python - Size: 149 KB - Last synced at: about 1 month ago - Pushed at: 8 months ago - Stars: 5 - Forks: 2

d-SEAMS/seams-core

The d-SEAMS C++ core engine

Language: C++ - Size: 8.98 MB - Last synced at: about 1 month ago - Pushed at: 9 months ago - Stars: 36 - Forks: 10

amepproject/amep

The Active Matter Evaluation Package (AMEP) - a Python library for the analysis of particle-based and continuum simulation data of soft and active matter systems

Language: Python - Size: 71.3 MB - Last synced at: about 2 months ago - Pushed at: 2 months ago - Stars: 16 - Forks: 4

Oishika-1/QM-MM_MjGATase_Succinimide

Size: 14.5 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 0 - Forks: 0

aromanro/SolarSystem

A solar system simulator with Verlet, using OpenGL for displaying.

Language: C++ - Size: 95.8 MB - Last synced at: about 1 month ago - Pushed at: about 2 months ago - Stars: 60 - Forks: 15

Becksteinlab/propkatraj

pKa estimates for proteins using an ensemble approach

Language: Python - Size: 9.32 MB - Last synced at: about 24 hours ago - Pushed at: 8 months ago - Stars: 28 - Forks: 6

mixcoha/cha-MD-ba

CHA-MD-BA: Pipeline de Simulación de Dinámica Molecular para el Análisis de Proteínas

Language: Shell - Size: 85.9 KB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 0 - Forks: 0

bio-phys/asyncmd

asyncmd is a library to write concurrent code for setup, run and analysis of molecular dynamics simulations using pythons async/await synthax.

Language: Python - Size: 994 KB - Last synced at: 28 days ago - Pushed at: 28 days ago - Stars: 11 - Forks: 4

moritzobenauer/ProjectRaccoon

Automated construction of atomistic and coarse-grained models in the PDB format for polymer peptide conjugates.

Language: Jupyter Notebook - Size: 8.37 MB - Last synced at: 1 day ago - Pushed at: 12 months ago - Stars: 6 - Forks: 1

BranniganLab/safep

Tools for Analyzing and Debugging (SA)FEP calculations. See also the SAFEP Tutorial: https://github.com/jhenin/SAFEP_tutorial/tree/main Documentation: https://safep-alchemy.readthedocs.io/en/latest/

Language: Jupyter Notebook - Size: 90.8 MB - Last synced at: 11 days ago - Pushed at: 2 months ago - Stars: 6 - Forks: 1

fill-10/hop_lmp

ion hopping mechanism for pdb and lammps trj

Language: Python - Size: 314 KB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 3 - Forks: 0

mandal13/TaON_100_Water

Input files and the coordinate file (in XYZ format) for simulating the β-TaON (100)/Water interface, as studied in the paper "Molecular Insights into the Water Dissociation and Proton Dynamics at the β-TaON (100)/Water Interface."

Size: 549 KB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 0 - Forks: 0

simongravelle/gallery

Molecular art

Language: Jupyter Notebook - Size: 114 MB - Last synced at: about 2 months ago - Pushed at: 10 months ago - Stars: 6 - Forks: 0

pedro-tulio/pyadmd

Setup and run aMDeNM simulations with Python

Language: Python - Size: 3.7 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 0 - Forks: 0

andeplane/atomify

Real time molecular dynamics in the browser using LAMMPS

Language: C++ - Size: 243 MB - Last synced at: about 1 month ago - Pushed at: 2 months ago - Stars: 55 - Forks: 8

amirhajibabaei/AutoForce

Sparse Gaussian Process Potentials

Language: Python - Size: 1.68 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 27 - Forks: 13

timkartar/DeepPBS

Geometric deep learning of protein–DNA binding specificity

Language: Python - Size: 245 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 64 - Forks: 6

LABIOQUIM/visualdynamics

Web Platform made with Python and NextJS for automating GROMACS simulations

Language: TypeScript - Size: 155 MB - Last synced at: about 2 months ago - Pushed at: 7 months ago - Stars: 32 - Forks: 5

JecaTosovic/WaterNetworkAnalysis

Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis

Language: Python - Size: 22.6 MB - Last synced at: 8 days ago - Pushed at: 7 months ago - Stars: 17 - Forks: 2

CompPhotoChem/SPaiNN

Combining SchNet, PaiNN and SHARC – Bridging the Gap between Machine Learning and Photoinduced Dynamics

Language: Jupyter Notebook - Size: 2.66 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 2 - Forks: 0

MobleyLab/drug-computing

Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.

Language: Jupyter Notebook - Size: 576 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 151 - Forks: 43

rjdkmr/gmx_clusterByFeatures

Features Based Conformational Clustering of MD trajectories. See details at:

Language: C++ - Size: 913 KB - Last synced at: 30 days ago - Pushed at: 3 months ago - Stars: 4 - Forks: 1

pedro-tulio/amdenm

Setup, run and analyse Adaptive MDeNM simulations on CHARMM

Language: Shell - Size: 113 KB - Last synced at: 2 months ago - Pushed at: 3 months ago - Stars: 0 - Forks: 0

spyderkam/Brownian-Motion

Single polymer chain simulation; linear or circular configuration, optional and adjustable excluded volume force.

Language: Python - Size: 3.56 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 2 - Forks: 0

efrenaserra/moleculardynamics

Molecular dynamics simulations

Language: Python - Size: 391 KB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 2 - Forks: 0

Mantevo/miniMD

MiniMD Molecular Dynamics Mini-App

Language: C++ - Size: 321 KB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 49 - Forks: 41

m3g/ComplexMixtures.jl

Package to perform minimum-distance distribution analyses of complex solute-solvent interactions

Language: Julia - Size: 59.5 MB - Last synced at: 9 days ago - Pushed at: about 1 month ago - Stars: 17 - Forks: 3

smparker/molecular-blender

blend molecules!

Language: Python - Size: 6.42 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 37 - Forks: 7

andthum/transfer_Li

Transfer Li ions from cathode to anode in MD simulations

Language: Shell - Size: 200 KB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 2 - Forks: 0

andthum/mdtools

Scripts to prepare and analyze molecular dynamics simulations

Language: Python - Size: 12.7 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 9 - Forks: 2

andthum/hpc_submit_scripts

Slurm job scripts to run and analyze molecular dynamics simulations on high performance computers

Language: Shell - Size: 2.27 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 3 - Forks: 0

SSDL-SNU/SNUPI

SNUPI (Structured NUcleic-acids Programming Interface)

Size: 491 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 12 - Forks: 3

Computational-Nano-Science-Lab/Contact_Angle

Calculates Contact angle for MD simulation based Trajectories

Language: Python - Size: 21.5 KB - Last synced at: about 11 hours ago - Pushed at: 4 months ago - Stars: 1 - Forks: 0

kevinshen56714/emc-pypi

Python interface for Enhanced Monte Carlo (EMC)

Language: Perl - Size: 35.5 MB - Last synced at: 21 days ago - Pushed at: 2 months ago - Stars: 19 - Forks: 0

RadostW/stochastic

Pychastic is a stochastic differential equations integrator written entirely in python.

Language: Python - Size: 13.8 MB - Last synced at: 19 days ago - Pushed at: 4 months ago - Stars: 12 - Forks: 3

mana121/SolvationStructure

Computational study of electrolyte structure in LIBs

Language: Jupyter Notebook - Size: 73.2 MB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 3 - Forks: 0

FluctuationSolutionTheory/bulkKBintegral

Calculate Kirkwood-Buff Integrals in bulk systems.

Language: Fortran - Size: 27.3 KB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 0 - Forks: 0

elusive-e/pybrane

PyBRANE: A new tool for computational chemistry with full GUI functionality and rich backend

Language: Python - Size: 153 KB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 2 - Forks: 0

MDAnalysis/mdacli

Command line interface for MDAnalysis

Language: Python - Size: 7.15 MB - Last synced at: 8 days ago - Pushed at: 11 months ago - Stars: 20 - Forks: 7

chao1224/NeuralMD

NeuralMD for protein-ligand binding simulation

Language: Python - Size: 1.15 MB - Last synced at: about 2 months ago - Pushed at: 5 months ago - Stars: 11 - Forks: 1

channotation/chap

CHAP is a tool for the functional annotation of ion channel structures:

Language: C++ - Size: 24.4 MB - Last synced at: 22 days ago - Pushed at: over 1 year ago - Stars: 21 - Forks: 10

uibcdf/OMembrane

Open source library to work with membranes

Language: Rich Text Format - Size: 644 MB - Last synced at: about 2 months ago - Pushed at: 5 months ago - Stars: 1 - Forks: 2

c2m2/Neuro-VISOR

A research tool based in virtual reality. Produced by the Center for Computational Mathematics and Modeling at Temple University

Language: C# - Size: 596 MB - Last synced at: 2 months ago - Pushed at: 9 months ago - Stars: 11 - Forks: 12

minu928/atombrew

Python package for post-processing the trajectories generated from Molecular Dynamics Simulation

Language: Python - Size: 242 KB - Last synced at: about 2 months ago - Pushed at: 7 months ago - Stars: 0 - Forks: 0

matteoilardi/LSN_Projects

Numerical simulation laboratory: completed projects

Language: Jupyter Notebook - Size: 7.55 MB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 0 - Forks: 0

Amadeus-System/Amadeus-System

Size: 68.4 KB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 0 - Forks: 0

polyu-kyfung/lammps-nanocutting-SiC_results_defect-free-tool_speed-3.0_BrennerScr_lmp20161117--2x-thick

[S06] 3.0x100 no groove (2x thick workpiece) | BrennerScr potential trial

Size: 1.53 GB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 0 - Forks: 0

polyu-kyfung/lammps-nanocutting-SiC_results_speed-1.0_EA.tersoff_lmp20140312

Size: 3.63 GB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 0 - Forks: 0

polyu-kyfung/lammps-nanocutting-SiC_results_6-by-6-v-groove-defect-tool_speed-1.0_BrennerScr_lmp20161117

Size: 1.39 GB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 0 - Forks: 0

polyu-kyfung/lammps-nanocutting-SiC_template_tool-xLr25c10_EA.tersoff_lmp20140808

A LAMMPS template for the molecular dynamics simulation of nanometric cutting of 3C-SiC using a diamond tool with a negative rake angle of 25° and a clearance angle of 10°

Size: 216 MB - Last synced at: 2 days ago - Pushed at: 5 months ago - Stars: 0 - Forks: 0

polyu-kyfung/lammps-nanocutting-SiC_template_tool-xLr0c10_EA.tersoff_lmp20140808

A LAMMPS template for the molecular dynamics simulation of nanometric cutting of 3C-SiC using a diamond tool with a zero rake angle and a clearance angle of 10°

Size: 109 MB - Last synced at: 2 days ago - Pushed at: 5 months ago - Stars: 2 - Forks: 0

polyu-kyfung/lammps-nanocutting-SiC_template_tool-xLr30c10_EA.tersoff_lmp20140808

A LAMMPS template for the molecular dynamics simulation of nanometric cutting of 3C-SiC using a diamond tool with a negative rake angle of 30° and a clearance angle of 10°

Size: 187 MB - Last synced at: 2 days ago - Pushed at: 5 months ago - Stars: 0 - Forks: 0

polyu-kyfung/lammps-nanocutting-SiC_template_tool-xLr15c10_EA.tersoff_lmp20140808

A LAMMPS template for the molecular dynamics simulation of nanometric cutting of 3C-SiC using a diamond tool with a negative rake angle of 15° and a clearance angle of 10°

Size: 226 MB - Last synced at: 2 days ago - Pushed at: 5 months ago - Stars: 0 - Forks: 0

polyu-kyfung/lammps-nanocutting-SiC_template_smooth-v-groove-defect-tool_EA.tersoff_lmp20161117

Language: Shell - Size: 1.48 GB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 0 - Forks: 0

alicejpettitt/thesis_2024

Scripts from my PhD for a thesis published by University College London

Language: Jupyter Notebook - Size: 117 MB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 0 - Forks: 0

Isra3l/ligpargen

Language: Python - Size: 285 KB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 60 - Forks: 23

prabhath-c/moldyn

Basic molecular dynamics (MD) Python code from scratch - teaches me OOP concepts, numpy vectorization and different aspects of MD.

Language: Python - Size: 28.3 KB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 0 - Forks: 0

polyu-kyfung/x-lammps-nanocutting-SiC_results_tool-xLr15c10-x101y010_speed-3.0_EA.tersoff_lmp20140808 📦

Note: This model is incorrect or does not function as intended 🆖. A molecular dynamics (MD) simulation of the nanometric cutting process of 3C-SiC using a diamond tool, with crystallographic orientations x[101] and y[010]

Language: Shell - Size: 3.82 GB - Last synced at: 2 days ago - Pushed at: 6 months ago - Stars: 0 - Forks: 0