Update of openmm_runner #moleculardynamics #TeachOpenCADD #rdkit #openmm #chemoinformatics

Some days ago, I made a post about openmm_runner. Previous code can’t calculate MD which contains metal ion such as Mg2+. I wonder that does openmm can handle metal ion. I asked the question in the openmm community and could get the answer ;) I know that ‘Amber14 includes parameters for Mg2+ as well asContinue reading “Update of openmm_runner #moleculardynamics #TeachOpenCADD #rdkit #openmm #chemoinformatics”

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