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Re: [ESPResSo-users] Tabulated angle potential

From: Tristan Bereau
Subject: Re: [ESPResSo-users] Tabulated angle potential
Date: Mon, 25 Aug 2014 09:41:04 +0300

Hi Vincent,

It's hard to tell what exactly went wrong here, but just to point out
the obvious: are you aware that Espresso has a rather special way of
formatting the tabulated potential file? Specifically, the force is
rescaled by the distance:

F(r) = -V'(r)/r

where V'(r) is the derivative of the potential.


On Mon, Aug 25, 2014 at 9:09 AM, Vincent Ustach <address@hidden> wrote:
> Hello everyone,
> I am working on simulating a polymer with tabulated potentials. I noticed
> that the distribution of the bond angles is centered about the wrong angle,
> so I checked my method by comparing the built-in angle potentials-
> angle_cosine, angle_cossquared, and angle_harmonic with equivalent tabulated
> potentials. The three attached .m files creates data that I've copied into
> files for Espresso to read- all I do is add the header
> #1001 0 3.14159
> Attached please find the script I have used to run the simulation as well as
> histograms for the built-in and tabulated potentials. Each set of data
> represent bond angle distributions for a 100-mer (entered as an argument of
> the execution command).
> Any advice to input the tabulated potential correctly is most welcome. And
> sorry to attach so many files!
> Thank you,
> --Vincent Ustach

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