[gmx-users] Turning off charges of a particular atom type

Andrew DeYoung adeyoung at andrew.cmu.edu
Tue Sep 25 23:54:52 CEST 2012


If you have time, I have one more question.  Suppose that I have some atom
type named XX.  Normally XX has a partial charge, but for a test simulation,
I would like to turn off the charges of all of the XX atoms.  This way, I
will hopefully be able to disentangle the relative effects of Coulomb
interactions (i.e., charges) and van der Waals/Lennard-Jones interactions in
my system.

Is it true that to turn off the charges of the XX atoms, I can simply set
the charge parameter in my nonbonded topology (e.g., ffnonbonded.itp) to 0?
Or is there a better way to do this?

Thanks again so much for your time.

Andrew DeYoung
Carnegie Mellon University

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