Accueil
DrawProfile is a powerful graphical interface to visualise and analyze the energy profile along an optimization, along a reaction coordinate, or along a distance, angle or dihedral angle PES scan.
FUNCTIONALITIES
With DrawProfile, you can:
- Plot the energy during an optimization of geometry.
- Plot 1D and 2D energy scan.
- Plot energy profile along a reaction coordinate.
- Plot relative energy with respect to a reference value.
- Select the unit of energy between Hartree, eV, cal/mol, kcal/mol, J/mol, kJ/mol values.
- Plot the change of a distance, angle, or dihedral angle along the x axis.
ATTENTION: DrawProfile mainly open Gaussian (www.gaussian.com) log files and Gamess US (http://www.msg.ameslab.gov/gamess) log files.
HOW TO GET IT?
CITATION
If you use DrawProfile for your scientific work, please site DrawProfile program in your papers: DrawProfile, Vincent LIEGEOIS, UNamur, www.unamur.be/drawprofile All papers that cite DrawProfile will be listed on the website