How to fit a potential using GULP and LAMMPS

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Revision as of 15:21, 13 October 2023 by Eb531 (talk | contribs)
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How to use GULP

1. Download and make GULP (instructions are included in a README with GULP)
   Include any packages that you require for the specific potentials you are usings
2. GULP can be run by executing the gulp program and giving it an input file: "path/gulp-x.x/Src/gulp Gulp_Input"
   GULP comes with many different example input files, you will want to run GULP from the folder with the input file
3. GULP structural data is given in the input file in the following form:
   
   # Start of Structure
   vectors