molecular-dynamics
Run and analyze molecular dynamics simulations with OpenMM and MDAnalysis. Set up protein/small molecule systems, define force fields, run energy minimization and production MD, analyze trajectories (RMSD, RMSF, contact maps, free energy surfaces). For structural biology, drug binding, and biophysics.
这页展示的是上游仓库条目，不代表已进入 SCI Skills 精选目录。
- 原始路径
- scientific-skills/molecular-dynamics
- 允许工具
- -
- 仓库版本
- 2.31.0
- 同步时间
- 2026年3月27日
条目说明
条目说明
Molecular dynamics (MD) simulation computationally models the time evolution of molecular systems by integrating Newton's equations of motion. This skill covers two complementary tools:
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