[gmx-users] energy_extract

[balaji nagarajan]

Dear Users ! 

I have took a penta peptide and did topology generation , 

I have solvated it with water box , 

now i did a minimization with zero step , to know the energy of the initial molecule , 

i used g_energy for the out put , 

like

$ g_energy -f em.edr

it gives as follows , i have to type number to get energy ! 

--------------------------------------------------------------------

but it lists Select the terms you want from the following list by
selecting either (part of) the name or the number or a combination.
End your selection with an empty line or a zero.
-------------------------------------------------------------------
  1  Bond             2  Angle            3  Proper-Dih.      4  Ryckaert-Bell.
  5  LJ-14            6  Coulomb-14       7  LJ-(SR)          8  LJ-(LR)       
  9  Coulomb-(SR)    10  Coul.-recip.    11  Potential       12  Pressure      
 13  Vir-XX          14  Vir-XY          15  Vir-XZ          16  Vir-YX        
 17  Vir-YY          18  Vir-YZ          19  Vir-ZX          20  Vir-ZY        
 21  Vir-ZZ          22  Pres-XX         23  Pres-XY         24  Pres-XZ       
 25  Pres-YX         26  Pres-YY         27  Pres-YZ         28  Pres-ZX       
 29  Pres-ZY         30  Pres-ZZ         31  #Surf*SurfTen   32  Mu-X          
 33  Mu-Y            34  Mu-Z            35  T-rest        

----------------------------

Is there any way to get the energy of the protein and the energy of protein and water alone 

I dont need water water interactions ! 



how to do this ! 

thanks in advance 




 		 	   		  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110701/19409c5a/attachment.html>