Fully automated high-throughput MD pipeline

Automated framework for QM-region preparation, xTB quantum calculations, and advanced statistical analysis of GROMACS MD trajectories.

GROMACS to CHARMM Force Field File Converter

实验室偶遇多流程任务，步骤繁琐强如怪物，拼劲全力也无法战胜

MD-permeation: a FORTRAN code to analyze MD simulation trajectories and identify permeation events for water molecules.

Repository for all of my gromacs related tools. This is strong 'work in progress'. Either add to a path or run with python -m

Gromacs Guide HTML format and required files

An introductory script on how to combine ligands and DNA quadruplexes for gromacs workflow. More reference is available in the tutorials by Professor Justin A. Lemkul

Render streamed large language model output as formatted markdown directly in the terminal for clear, readable display from any CLI or API input.