********> bugfix.31
Author:   Bill Ross
Date:     7/27/95

Programs: Leap

Severity: moderate

Problem:  Layers of vacuum appear when solvating with WATBOX216

Cause:    A box including VDW radii is built around solvent units -
	  this is misapplied when the solvent is already an 
	  equilibrated box with interpenetrating VDW at the box boundary.


Fix:  Make the following change to amber41/leap/src/leap/tools.c, then
	% make xaLeap
	% make tLeap
	% mv xaLeap tLeap <installdir>
----------------------------------------------------------------------------
*** OLD tools.c
--- NEW tools.c
***************
*** 203,210
       *	oriented already (e.g. orienting WATBOX216 here will
       *  put its diagonals on the axes)
       */
!     if ( !bUnitUseBox( uUnit ) ) 
!     	ToolOrientPrincipleAxisAlongCoordinateAxis( uUnit );
  
      dXmin = dYmin = dZmin = dXmax = dYmax = dZmax = 0.0;
  

--- 203,212 -----
       *	oriented already (e.g. orienting WATBOX216 here will
       *  put its diagonals on the axes)
       */
!     if ( bUnitUseBox( uUnit ) ) 
! 	RETURNV;
! 
!     ToolOrientPrincipleAxisAlongCoordinateAxis( uUnit );
  
      dXmin = dYmin = dZmin = dXmax = dYmax = dZmax = 0.0;
  
----------------------------------------------------------------------------

Temporary workarounds: build box bigger than intended, then equilibrate
	with constant pressure to remove the slices of vacuum 


Routines affected: solvate* commands

--