[gmx-users] Lennard Jones interactions

[Justin A. Lemkul]

Nilesh Dhumal wrote:
> Hello,
> 
> How can I calculate Lennard Jones interaction for two selected atoms with
> a specific distance?
> 

Using energygrps might be an option if you need to monitor the interaction over 
time.  Otherwise, if the distance is fixed, just plug all the parameters into 
the LJ equation.  In theory, you could calculate the interactions this way over 
time, as well, even if the distance changes.

-Justin

> I am using Gromacs 4.0.7 version.
> 
> Thanks
> 
> Nilesh
> 
> 
> 
> 
> 
> 

-- 
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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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