[gmx-users] print inter and intra energy

[Justin A. Lemkul]

balaji nagarajan wrote:
> Dear users !
> 
> I am new to gromacs !
> 
> I have installed the package ! and it is working fine !
> 
> I tried to solvate a peptide and i was able to select the force field of 
> my interest ,
> 
> I would like to calculate  the energy of the structure in terms of inter 
> and intra and i want to
> print all the components of the energy both non bonded and bonded.
> 
> like , i have solvated a peptide , now could i able to print the inter 
> and intra energy of the same with out doing
> minimization in gromacs !
> 

Do a zero-step MD to calculate the energy of the configuration.  Analyze the 
.edr file with g_energy.

-Justin

-- 
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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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