Saturday, February 23, 2013

LAMMPS Wish List

Large-scale Atomic/Molecular Massively Parallel Simulator or LAMMPS is a fantastic research tool!  When one looks at the list of features it's amazing that LAMMPS is so fantastic. One feature is the electric field. The following YouTube video shows the power of LAMMPS combined with an electric field capability.

How could LAMMPS need a wish list? Well I do have a wish list for LAMMPS. I'm not being ungrateful, I am wishing and willing to help add the following features to LAMMPS for my research. Features can be added to the proper source tree or to USER features. The following list will be updated as time goes on.

1. Magnetic fields - adding this feature would allow small charged molecules to transport differently in a polymer matrix when in the presences of an electromagnetic field. Water moving in a polymer matrix comes to mind.

2. Ultra-violet radiation damage and cross-linking capability - adding this capability would allow the study of a decomposing polymer matrix, the transport of low molecular weight material created due to damage and cross-linking in polymers. ReaxFF would be a good first starting point. I was thinking of bombarding the MD cell with phantom particles that would interact with atoms to cause bond scission and allowing ReaxFF to form a new bond or reform the broken bond.

I know this is a short entry, but I wanted to get a placeholder for the topics out here. If you have comments I would enjoy hearing them.

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