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Pipeline of Moltemplate, PACKMOL, and bash scripts to arrange and solvate azobenzene stars in SPC/E water for MD simulations in the DREIDING model

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Markus91Koch/TrisAzoSolvation

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TrisAzoSolvation

Pipeline of Moltemplate, PACKMOL, and bash scripts to arrange and solvate azobenzene stars in SPC/E water for MD simulations in the DREIDING model

Requirements

Needs an installation of Moltemplate, Packmol, VMD and Python

How to use it?

Make your changes to box size, arragment of azobenzene stars etc. in the scripts. Then start the script via bash Create_Solvate.sh.

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Pipeline of Moltemplate, PACKMOL, and bash scripts to arrange and solvate azobenzene stars in SPC/E water for MD simulations in the DREIDING model

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