scientific-computingresearch
hpc-gromacs
Build, review, debug, and automate GROMACS molecular simulation workflows. Use when working with GROMACS preprocessing, topology and coordinate files, `.mdp` parameters, energy minimization, equilibration, production MD, analysis commands, or GROMACS runtime errors.
maintainer
SciMate-AI
更新於 3/16/2026
星標
29
分支
4
quick start
Installation and usage
Build, review, debug, and automate GROMACS molecular simulation workflows. Use when working with GROMACS preprocessing, topology and coordinate files, `.mdp` parameters, energy minimization, equilibration, production MD, analysis commands, or GROMACS runtime errors.
安裝
$ install --globalskills.sh
使用
安裝後，您可以透過在終端機執行以下指令來使用此技能：
skills use hpc-gromacs