nuwan-d / ab_initio_md_polymer

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

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.