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.
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.
Once installed, you can use this skill by running the following command in your terminal:
skills use qmmm-adaptive