Mechanical & Materials Engineering, Department of

 

Date of this Version

8-30-2017

Comments

Updated 8/30/2017.

© 2017, Mehrdad Negahban

Abstract

Software was developed, and is provided under a general use license, to calculate continuum level deformation gradient and stress for any group of atoms in an MD simulation that uses the Charmm force fields. This software can also calculate the interaction stress applied by one group of atoms on any other group. To obtain deformation gradient and stress, the user needs to provide the selected group(s) of atoms in an atom group identification file, and provide the associated LAMMPS format files and force field parameter file. An example is included to demonstrate the use of the software.