ComQum set-up

Title:__________________________________________________    Date: __________________

Quantum system:

Residue
New residue number
Junction atoms
Other atoms
 
    
 
 
    
 
 
    
 
 
    
 
 
    
 
 
    
 
 
    
 
 
    
 
 
    
 
 
      
 
 
 
 

 
System
Amino acids
H2O/HOH
WAT
Atoms
PDB-file:_______
        
1
 xxx
 xxx
 xxx
  
2
        
3
 
      

Radius of system 2: ______   Removed: ____________________  Added____________________

Radius of system 3: ______               Number of integer charges: ________

Basis set:                 ______
 

Junction atom
Residue
Charge dispersed
No of atoms
 
  
 
 
 
  
 
 
 
  
 
 
 
  
 
 
 
 
  
 
 
 
  
 
 
 
 
 

Atoms in system 1:              __________          Atoms in system 3:              __________

Atoms in system 2:              __________          Number of point charges:  __________
 
 
System
Charge
# atoms
Energy
1
    
 
2
    
 
3
 xxx
    


Unusual residues in system 1: _________________________________________

Unusual residues in system 3: _________________________________________

Other changes to leap 1: ______________________________________________

Other changes to leap 3: ______________________________________________

Cap: last non-cap atom=______; cutcap=_____; cap centre=________________

Changed charges: ___________________________________________________ 

Basis set: _______________________  DFT functional: ____________________
 
Charge on QC system: _______________   Number of basis functions: _______

Warnings from checkcoord: ___________________________________________