LamAnalysis

Code for Simulation and Analysis of a Coarse-Grained di-Block Copolymer Lamellar Phase Nanocomposite

About

This repository includes the code used for the research published as Burgos-Mármol, J.J.; Patti, A. Molecular Dynamics of Janus Nanodimers Dispersed in Lamellar Phases of a Block Copolymer. Polymers 2021, 13, 1524. doi: 10.3390/polym13091524. The content of this repository can be listed as follows:

• A FORTRAN file that generates LAMMPS scripts and LAMMPS data files.
• A FORTRAN file for structural analysis.
• A FORTRAN file for dynamical analysis.
• A Python script to remove duplicated configurations from linear trajectories and create a single long log trajectory from 100 shorter log trajectories.
• A series of LAMMPS scripts

Cite this work

If you make use of any of the codes in this repository for your own research, make sure you include the following two references in the corresponding publications:

• The original article: Burgos-Mármol, J.J.; Patti, A. "Molecular Dynamics of Janus Nanodimers Dispersed in Lamellar Phases of a Block Copolymer". Polymers 2021, 13, 1524. doi: 10.3390/polym13091524.
• This repository: Burgos-Mármol, J.J. LamAnalysis: Code for Simulation and Analysis of a Coarse-Grained di-Block Copolymer Lamellar Phase Nanocomposite, Zenodo 2021. doi: 10.5281/zenodo.4660283.

You can download both references from this repository in BibTeX format (LamAnalysis.bib).

License

BSD 3-Clause License

Copyright (c) 2021, J. Javier Burgos-Mármol (Github username: jjavier-bm) All rights reserved.

Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met:

1. Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer.

2. Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution.

3. Neither the name of the copyright holder nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission.

THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.