[gmx-users] Van der waals interaction between nanotubes

[Justin A. Lemkul]

sakthi kumaran wrote:
> Dear all,
>          Hi I am new to gromacs. I want to calculate the Van der waals 
> interaction between two capped CNT facing each other using the pairwise 
> LJ potential.I haven't used gromacs already. Any know-how/procedures to 
> do the requiste would be very helpful.Whether Any tutorials are 
> available for such a kind of thing...
>  

Running a simulation while setting proper energygrps to decompose short-range 
nonbonded interactions sounds to be what you need to do.

-Justin

>  
> Thank you in advance guys
>  
> 

-- 
========================================

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

========================================