Let's benchmark quantum chemistry packages!

Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.

Git repository accompanying the LiveCoMS perpetual review on atomistic.software

AutoDock for GPUs and other accelerators

Plot bands structure + pdos

A python script to download bibtex entries from dblp automatically

Pure RIS-to-CSV converter. This python script uses regular expressions to convert Research Information Systems (RIS) files to Comma Separated Values (CSV) files.

Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.

Simple GUI of NWChem, which is designed to use for "Keisan Kagaku seminar" of The Electrochemical Society of Japan / Kanto Branch.

Generate Typical Protein Kinase Catalytic Domain in Active (CIDI) and Inactive Conformations (CIDO/CODI/CODO)

LAMMPS inputs and data files

Web Platform made with Python and NextJS for automating GROMACS simulations

Tutorial Gromacs Protein-Ligand

Code to install Autodock Vina New Version (2021) in Google Colab

Simulasi dua senyawa dengan pendekatan molecular docking menggunakan AutoDock-GPU

OFFICIAL: AnteChamber PYthon Parser interfacE

Tutorial MCPB.py: A Python Based Metal Center Parameter Builder

OpenMM is a toolkit for molecular simulation using high performance GPU code.

Google Colab notebooks for running molecular dynamics simulations with GROMACS

Gromacs experiments

Tutorial using PLANTS (Protein-Ligand ANTSystem)

Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files

AutoDock Vina

The Vini in silico model of cancer