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.
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skills use qmmm-adaptive