The multi-scale simulation, modelling and characterization are focused on molecular dynamics (MD):

· Tools for extracting continuum deformation gradients from MD simulations [1]

o Library for calculating continuum deformation gradients from any part of MD solution (press to download)

· Tools for defining a molecular stress [1]

o Library for calculating continuum stress for any part of MD solution. Tool based on using PCFF force field (press to download)

· Tools for defining interactive stress

o Library for calculating interaction stress using the Charm force field (press to download)

· MD characterization of the response of PC

o Models with distributed molecular weights

o Effect of physical aging

o Capture of multiple modes of response

o Relaxation and equilibrium

o Complex loading

1. Zhang, L., Jasa, J., Gazonas, G., Jerusalem, A., Negahban, M.: Extracting continuum-like deformation and stress from molecular dynamics simulations. Comput Method Appl M 283, 1010-1031 (2015). doi:DOI 10.1016/j.cma.2014.10.018