> Yes, that was my mistake - PE energy of the whole system is about 65 > thousands kcal/mol. But Protein-Ligand Coul SR energy is in the range of > 50-100 kcal/mol, so it seems to me to be strange that it's much higher > than Autodock's predicted value of binding energy.
Is Autodock predicting a binding *free* energy? Mark _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
