Please anyone to help in preparing qm/mm input files by "namd" (Molecular Dynamics software) for a ligand-enzyme complex?

09 September 2018 0 897 Report

Hi All,

I'm trying to prepare qm/mm files for a ligand bound to an enzyme, I followed the tutorial of "vmd" and "namd", but it still reports an error in qm calculations. Any idea please?

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