********>Bugfix 3: Author: Sudipto Mukherjee and Scott Brozell Date: July 26, 2007 Program: dock Description: for Hawkins GB/SA score with gbsa_hawkins_score_cont_vdw_and_es = yes the electrostatic component was being calculated as q1*q2/r^2 instead of q1*q2/r. Fix: make the following changes to the files src/dock/score_solvent.cpp install/test/hawkins_gbsa_score/hawkins_gbsa1.dockout.save and install/test/hawkins_gbsa_score/hawkins_gbsa1_scored.mol2.save ------------------------------------------------------------------------- *** src/dock/score_solvent.cpp 15 Dec 2006 01:34:41 -0000 1.17.2.2 --- src/dock/score_solvent.cpp 27 Jul 2007 01:09:22 -0000 *************** *** 1773,1779 **** pow(dist, vdw_score.att_exp)); es_component += ((332 * receptor.charges[i] * ligand.charges[j]) / ! (pow(dist, 2))); } } } --- 1773,1781 ---- pow(dist, vdw_score.att_exp)); es_component += ((332 * receptor.charges[i] * ligand.charges[j]) / ! dist); ! // for gbsa, gas phase electrostatics should be used ! // as in q1*q2/r not q1*q2/r^2 } } } =================================================================== *** install/test/hawkins_gbsa_score/hawkins_gbsa1.dockout.save 15 Dec 2006 01:34:20 -0000 1.4.2.1 --- install/test/hawkins_gbsa_score/hawkins_gbsa1.dockout.save 27 Jul 2007 01:35:44 -0000 *************** *** 103,120 **** ----------------------------------- Molecule: C1 ! Elapsed time for docking: 36 seconds Anchors: 1 Orientations: 1 Conformations: 1 ! GB/SA Score: -52.142647 vdw: -53.120110 ! es: -10.411127 gb: 16.258278 sa: -4.869689 1 Molecules Processed ! Total elapsed time: 74 seconds --- 103,120 ---- ----------------------------------- Molecule: C1 ! Elapsed time for docking: 24 seconds Anchors: 1 Orientations: 1 Conformations: 1 ! GB/SA Score: -58.245907 vdw: -53.120110 ! es: -16.514385 gb: 16.258278 sa: -4.869689 1 Molecules Processed ! Total elapsed time: 50 seconds =================================================================== *** install/test/hawkins_gbsa_score/hawkins_gbsa1_scored.mol2.save 15 Dec 2006 01:34:20 -0000 1.1.2.1 --- install/test/hawkins_gbsa_score/hawkins_gbsa1_scored.mol2.save 27 Jul 2007 01:35:44 -0000 *************** *** 1,8 **** ########## Name: C1 ! ########## GB/SA Score: -52.142647 ########## vdw: -53.120110 ! ########## es: -10.411127 ########## gb: 16.258278 ########## sa: -4.869689 --- 1,8 ---- ########## Name: C1 ! ########## GB/SA Score: -58.245907 ########## vdw: -53.120110 ! ########## es: -16.514385 ########## gb: 16.258278 ########## sa: -4.869689 -------------------------------------------------------------------------- Workaround: none.