********> bugfix.54
Author:   Allison Howard
Date:     11/9/95

Programs: Cornell et al. '94/95 force field - prep files

Severity: Slight

Problem:  Order of atoms in several PRO and ARG improper dihedrals
          not canonical. This results in miniscule differences in
          energy between Prep/link/edit/parm and Leap models. The
          canonical atom order within impropers is arbitrary (as
          long as the 3rd one is the central atom) - neither answer 
          would be more "right."


Fix:  Make the following changes to amber41/dat/all_amino*94.in:
----------------------------------------------------------------------------
*** OLD all_amino94.in
--- NEW all_amino94.in	
***************
*** 295,302
   CA   +M   C    O                                               
   NE   NH1  CZ   NH2                                             
   CD   CZ   NE   HE                                              
!  CZ   HH12 NH1  HH11                                            
!  CZ   HH22 NH2  HH21                                            
                                                                  
  DONE                                                            
  HISTIDINE DELTAH                                                

--- 295,302 -----
   CA   +M   C    O                                               
   NE   NH1  CZ   NH2                                             
   CD   CZ   NE   HE                                              
!  CZ   HH11 NH1  HH12                                            
!  CZ   HH21 NH2  HH22                                            
                                                                  
  DONE                                                            
  HISTIDINE DELTAH                                                
***************
*** 672,678
                                                                  
  IMPROPER                                                        
   CA   +M   C    O                                               
!  -M   CA   N    CD                                              
                                                                  
  DONE                                                            
  CYSTEINE                                                        

--- 672,678 -----
                                                                  
  IMPROPER                                                        
   CA   +M   C    O                                               
!  -M   CD   N    CA
                                                                  
  DONE                                                            
  CYSTEINE                                                        
----------------------------------------------------------------------------
*** OLD all_aminoct94.in
--- NEW all_aminoct94.in
***************
*** 305,312
   CA   OXT  C    O                                               
   NE   NH1  CZ   NH2                                             
   CD   CZ   NE   HE                                              
!  CZ   HH12 NH1  HH11                                            
!  CZ   HH22 NH2  HH21                                            
                                                                  
  DONE                                                            
  HISTIDINE DELTAH COO- ANION                                     

--- 305,312 -----
   CA   OXT  C    O                                               
   NE   NH1  CZ   NH2                                             
   CD   CZ   NE   HE                                              
!  CZ   HH11 NH1  HH12                                            
!  CZ   HH21 NH2  HH22                                            
                                                                  
  DONE                                                            
  HISTIDINE DELTAH COO- ANION                                     
***************
*** 692,698
                                                                  
  IMPROPER                                                        
   CA   OXT  C    O                                               
!  -M   CA   N    CD                                              
                                                                  
  DONE                                                            
  CYSTEINE  COO- ANION                                            

--- 692,698 -----
                                                                  
  IMPROPER                                                        
   CA   OXT  C    O                                               
!  -M   CD   N    CA                                              
                                                                  
  DONE                                                            
  CYSTEINE  COO- ANION                                            
----------------------------------------------------------------------------
*** OLD all_aminont94.in
--- NEW all_aminont94.in
***************
*** 305,312
   CA   +M   C    O                                               
   NE   NH1  CZ   NH2                                             
   CD   CZ   NE   HE                                              
!  CZ   HH12 NH1  HH11                                            
!  CZ   HH22 NH2  HH21                                            
                                                                  
  DONE                                                            
  HISTIDINE DELTAH                                                

--- 305,312 -----
   CA   +M   C    O                                               
   NE   NH1  CZ   NH2                                             
   CD   CZ   NE   HE                                              
!  CZ   HH11 NH1  HH12                                            
!  CZ   HH21 NH2  HH22                                            
                                                                  
  DONE                                                            
  HISTIDINE DELTAH                                                
----------------------------------------------------------------------------

Temporary workarounds: none

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