Preparing to run biomolecular QM/MM simulations with CP2K using AmberTools Online
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YouTubeARCHER2 HPC
Preparing to run biomolecular QM/MM simulations with CP2K using AmberTools Online
QM/MM simulations enable researchers to model different biological processes at atomistic level and study specific properties that no other method can provide (such as photochemical effects, ligand binding, reactivity,…). Also they benefit from the accuracy of quantum mechanics (QM) and the speed of molecular mechanics (MM) methods. However ...
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