[gmx-users] interaction energy

[balaji nagarajan]

Dear Users ! 

i would like to do this to a set of files ! 
so how to print the required values in the text mode or is there any flag for this in 
g_energy , 

thanks in advance 


> Date: Fri, 1 Jul 2011 13:40:28 -0400
> From: jalemkul at vt.edu
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] interaction energy
> 
> 
> 
> balaji nagarajan wrote:
> > Dear Users !
> > 
> > Now i am able to do the protein solvent interaction !
> > 
> > thanks ! i have understood !
> > 
> > when i used the energygrps  ,
> > when i used the
> > g_energy -f em.edr
> > 
> > this command it prints all terms and asks to make selection as below,
> > 
> >  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  Coul-SR:Protein-Protein             36  LJ-SR:Protein-Protein
> >  37  LJ-LR:Protein-Protein               38  Coul-14:Protein-Protein
> >  39  LJ-14:Protein-Protein               40  Coul-SR:Protein-SOL
> >  41  LJ-SR:Protein-SOL                   42  LJ-LR:Protein-SOL
> >  43  Coul-14:Protein-SOL                 44  LJ-14:Protein-SOL
> >  45  Coul-SR:SOL-SOL                     46  LJ-SR:SOL-SOL
> >  47  LJ-LR:SOL-SOL                       48  Coul-14:SOL-SOL
> >  49  LJ-14:SOL-SOL   50  T-rest
> > 
> > -------------------------------------------------------
> > 
> > how one can write this all to a file !
> > 
> 
> As prompted by g_energy:
> 
> "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."
> 
> Writing all terms to the same output file will result in nothing but an 
> incoherent mess.  Choose terms wisely based on what you actually need to analyze.
> 
> -Justin
> 
> -- 
> ========================================
> 
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
> 
> ========================================
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