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VASP input files required to conduct ab initio MD simulation of a short polyurethane chain.

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Ab initio MD simulations of a polyurethane segment

The VASP input files required to conduct ab initio MD simulation of a polyurethane segment (shown below) are provided. A movie of the simulation is available here.

Energy convergence is shown below (plotted using p4vasp).

A good tutorial on the topic is available here.

This example, available on vasp wiki, is also useful.

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VASP input files required to conduct ab initio MD simulation of a short polyurethane chain.

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