[gmx-users] van der waals interaction

Justin A. Lemkul jalemkul at vt.edu
Mon Feb 6 15:06:56 CET 2012

Sajad Ahrari wrote:
> Dear users,
> Is there any way to find out About Van Der Waals interactions between 
> two group of residues, by Gromacs?

You can decompose various nonbonded energy contributions by using suitable 
energygrps in the .mdp file.  Beyond that, you'll have to be a lot more specific 
about what you wish to measure.



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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