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Re: [ESPResSo-users] Questions regarding gaussian potential
From: |
Axel Arnold |
Subject: |
Re: [ESPResSo-users] Questions regarding gaussian potential |
Date: |
Wed, 05 Jun 2013 00:00:16 +0200 |
User-agent: |
Mozilla/5.0 (X11; Linux x86_64; rv:17.0) Gecko/20130510 Thunderbird/17.0.6 |
On 06/03/2013 06:00 PM, Salvador H-V wrote:
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?
It is simply a standard Gaussian exp[-x^2/(2 sigma^2)]. Mathematically,
the 2 comes in so that sigma^2 is really the variance of the Gaussian.
In any case, you can obviously just scale the incoming sigma by
1/sqrt(2) to get the form without 1/2.
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?
No, see above, just adjust the variance. There is no point in taking out
the 1/2, and you would need to be careful to get the forces scale correctly.
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.
Did you recompile? The headers are not called, but used to create the
binary. Since deleting gaussian.h makes it impossible to compile, the
binary will remain untouched and the old one. Therefore, even if
compiling actually doesnt work anymore, Espresso of course still runs,
just unchanged. Just check the modification time of the binary.
Axel
--
JP Dr. Axel Arnold Tel: +49 711 685 67609
ICP, Universität Stuttgart Email: address@hidden
Allmandring 3
70569 Stuttgart, Germany