[Dock-fans] bugfix.3

[Scott Brozell]

Hi,

Incorrect electrostatics with gbsa_hawkins_score_cont_vdw_and_es = yes.


********>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.