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.
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.
Comments
Faculty Sponsor: Christopher Ivancic (Department of Computer Science)