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A python package to run Chemical Vapour Deposition MD simulations with GROMACS.

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dpadula85/ChemVapDep

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Notes

The computational procedure was described by Muccioli and here implemeted using free tools.

A working version of GROMACS interfaced with GromacsWrapper is needed.

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A python package to run Chemical Vapour Deposition MD simulations with GROMACS.

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