Spartan Charges

Instructions

Launch Spartan

• File - Open
• Select All Files in the Open window
• Click on the file containing the structure in the formatmol2 or pdb
• Setup - Calculations
• Change Equilibrium Geometry in Energy
• Change Hartree-Fock in Semi-Empirical PM3
• Click on Charges& Bond Order
• Submit
• A new windows is opened
• SaveAs - Submit
• Delete the extension .mol2 in the suggested file name
• When the calculations are finished, an alerting window appears
• Click ok and proceed
• Save as
• Select mol2 format
• Select Electrostatic charges
• The molecule with electrostatic charge are saved in mol2 format and it can be submitted to PyMol to calculate the PSA following Rossi-Sebastiano protocol