How to install DFTB+ on UBANTU? Which parameter files are important for energy optimisation ? mio or ob2.?

31 May 2022 1 2K Report

To calculate electrostatic and non covalent interactions in between two organic and bio molecule which parameter files will be useful..? How to incorporate them in the calculation.. Any tutorial, suggestion, remark will beneficial.Thanks in advance.

Prasanta Bandyopadhyay

Try to install with anaconda. https://anaconda.org/conda-forge/dftbplus

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