Hi CCP4ers, I am looking for some advice on electrostatic maps of small molecules.
What is the best program for this? Is there anyway I can calculate the desolvation energy at the same time?I have tried to create a PQR file for APBS (through PDB2PQR) with the pdb of the small molecule (and the mol2 file) - but it seems to be hanging after 4 days.
Any help would be greatly appreciated Rose Harrison
