PROJECTS
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PyQMMM
PyQMMM is a python-based interface that combines modern polarizable or non-polarizable forcefields with the subtractive QM/MM methods. Our goal is to use the AMOEBA09 polarizable force field with the subtractive QM/MM to determine the chemical processes on the interstellar ices.
PyQMMM is free for academic research
oniom-vmd-visualisation
A Python program to convert Gaussian *.com or *.gjf inputs to a PDB. All ONIOM and frozen layer details are added to the PDB chain and segid columns. This can be later used to create atom selections in VMD.
pCopy
Tools for photography work flow automation. A Python program to read, clean and filter jpg files and copy relevant raw files to a pre-defined path