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[ESPResSo-users] Questions regarding gaussian potential

From: Salvador H-V
Subject: [ESPResSo-users] Questions regarding gaussian potential
Date: Mon, 3 Jun 2013 11:00:32 -0500

Dear All,

I have a  a monodisperse system in 3D interacting via the gaussian core model (GCM) potential. I have been trying to reproduce some reported results without success.

I had noted that the ESPResSo implementation of the GCM uses an "extra" factor of 0.5. Because I have not found such definition in published papers... I was wondering where this factor comes from?

More important, if I want to simulate the GCM without such 1/2 factor, all that I have to do is just to modify the file "gaussian.h" in the src folder, right?  Or are there more files that should be modified? 

My last question is regarding how espresso calls the gaussian.h file. If I remove such file ESPREsSo should complain because it does not exist the file, right? I am asking because I already did some modifications in the gaussian.h file and forces and energies are the same that using the original file. Besides I renamed the gaussian.h file (there is not gaussian.h file anymore)  and ESPResSo still continues running without any complaining. 

Thanks a lot in advance


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