Location

Stephen F Austin State University, Baker Pattillo Student Center, Student Center Theatre and Twilight Ballroom

Start Date

16-4-2019 4:00 PM

End Date

16-4-2019 7:30 PM

Description

The purpose of this project is to optimize and streamline to process of using ADF and ReaxFF. There is no efficient way to effectively add constraints to a compound and run it through ADF, take the ADF output and create a file that can be run through Reaxff, then take that Reaxff output and come to conclusions on it. To streamline this process, scripts were developed using Python to parse information out of data generated by ADF.

Comments

Faculty Sponsor: Christopher Ivancic (Department of Computer Science)

Share

COinS

Tell us how this article helped you.

 
Apr 16th, 4:00 PM Apr 16th, 7:30 PM

Data parsing for optimized molecular geometry calculations

Stephen F Austin State University, Baker Pattillo Student Center, Student Center Theatre and Twilight Ballroom

The purpose of this project is to optimize and streamline to process of using ADF and ReaxFF. There is no efficient way to effectively add constraints to a compound and run it through ADF, take the ADF output and create a file that can be run through Reaxff, then take that Reaxff output and come to conclusions on it. To streamline this process, scripts were developed using Python to parse information out of data generated by ADF.