computational-chemistryresearch
qmmm-adaptive
QM/MM hybrid simulations with adaptive sampling for enzyme mechanisms and reaction dynamics. Combines quantum mechanics (reactive center) with molecular mechanics (protein/solvent) for accurate transition state and reaction pathway calculations. Supports metadynamics, umbrella sampling, and accelerated MD for enhanced conformational sampling.
maintainer
lamm-mit
更新于 3/14/2026
星标
156
分支
35
quick start
Installation and usage
QM/MM hybrid simulations with adaptive sampling for enzyme mechanisms and reaction dynamics. Combines quantum mechanics (reactive center) with molecular mechanics (protein/solvent) for accurate transition state and reaction pathway calculations. Supports metadynamics, umbrella sampling, and accelerated MD for enhanced conformational sampling.
安装
$ install --globalskills.sh
使用
安装后，您可以通过在终端运行以下命令来使用此技能：
skills use qmmm-adaptive