[gmx-users] energy_terms

[balaji nagarajan]

Dear Users ! 
 
I can print the values of the bonded and non bonded energy terms of the protein and the water , 

I have used the group option , 

I want to know the bonded contribution only from the protein , 
in case of the torsion energy term it is only for the protein , 

The bond distance and the bond angle , the contribution from the water is also there , so how one can get these 
terms for protein alone . 

thanks in advance 



Date: Sat, 17 Dec 2011 17:39:47 +1100
From: Mark.Abraham at anu.edu.au
To: gmx-users at gromacs.org
Subject: Re: [gmx-users] energy_terms


  


    
  
  
    On 17/12/2011 5:25 PM, balaji nagarajan wrote:
    
      
      
        Dear Users ! 

        

        I have used the energy group option to split the energy terms ,
        for the protein and the water. 

      
    
    

    You have split the *non-bonded* terms.

    

    
      

        It gives all the terms , 

        

        protein-protein , water-water , water-protein .

        

        I have a doubt , 

        the distance and the angle are taken for both water and the
        protein , 

      
    
    

    I don't see what distance and angle you mean.

    

    
      

        how one can get these energy terms for protein alone.

      
    
    

    What energy terms do you want? You have the intra-protein non-bonded
    energies above.

    

    Mark

  


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