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Supplemental Information

Supplemental files

Contains three directories: (1) gmxProgFiles contains source code to build AIM into GROMACS 5.1.4; (2) gmxInputFiles contains input files for GROMACS to reproduce our results; (3) AnalysisFiles contains Jupyter notebook files for analyzing results producing graphs.

DOI: 10.7287/peerj.preprints.27935v1/supp-1

Additional Information

Competing Interests

The authors declare that they have no competing interests.

Author Contributions

Christopher A Mirabzadeh prepared figures and/or tables, performed the computation work, authored or reviewed drafts of the paper, approved the final draft.

F. Marty Ytreberg prepared figures and/or tables, authored or reviewed drafts of the paper, approved the final draft.

Data Deposition

The following information was supplied regarding data availability:

Raw code will be uploaded as a supplement.

Funding

Support for this research was provided by the National Science Foundation (DEB 1521049 and OIA 1736253) and the Center for Modeling Complex Interactions sponsored by the National Institutes of Health (P20 GM104420). Computer resources were provided in part by the Institute for Bioinformatics and Evolutionary Studies Computational Resources Core sponsored by the National Institutes of Health (P30 GM103324). The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.


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