AAPT Abstract Archive

Abstract Information

  Session: SPS Undergraduate Research and Outreach
  Paper Type: Poster
  Title: Using FORTRAN and GROMACS in Biomaterial Research*
  Meeting: 2016 Winter Meeting: New Orleans, Louisiana
  Location: N/A
  Time: 8:00PM
  Author: Binaya Bajgain, Southeastern Louisiana University
(985)549-5972, binaya.bajgain@selu.edu
  Co-Author(s): Cameron Dean, Hye-Young Kim
  Abstract: FORmula TRANslation (FORTRAN) is a fast, robust computing language specific for scientific computing. GROningen Machine for Chemical Simulations (GROMACS) is a fast, flexible and free molecular dynamics package. We have been using FORTRAN for data collection and analysis of large-scale atomistic simulation for self-assembled nanostructures of VECAR molecules in water at room temperature and atmospheric pressure. GROMACS is used in order to perform molecular dynamics simulation and also for data analysis. From our experience, FORTRAN is easy to use and comes with nice array notation. GROMACS helps us to simulate the dynamics of our research subject of a system of molecules in a controlled environment.
  Footnotes: *National Institute Of General Medical Sciences of the National Institutes of Health under Award Number P20GM103424 (Kim). The content is solely the responsibility of the authors and does not necessarily represent the official views of the NIH. Computational resources were provided by the Louisiana Optical Network Initiative (http://www.loni.org).
  Presentation: AAPT_poster-rev.pdf

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