[gmx-users] Van der waals interaction between nanotubes

Justin A. Lemkul jalemkul at vt.edu
Wed Feb 23 12:55:21 CET 2011

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.


> Thank you in advance guys


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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