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Re: [ESPResSo-users] Extracting interaction potential

From: Joost de Graaf
Subject: Re: [ESPResSo-users] Extracting interaction potential
Date: Tue, 7 Nov 2017 23:21:05 +0000

Dear Rhys,

Just running a simple script that outputs the potential energy for a few particle separations is the simplest way to go about this. I do this often enough myself to verify that ESPResSo is behaving the way it is supposed to.

Best Wishes, Joost

On 7 November 2017 at 23:13, Henri <address@hidden> wrote:
There is definitely nothing in the interface and I also think there is no standard way to do it.
Currently interactions are only evaluated in calc_non_bonded_pair_energy in energy_inline.hpp.
Possibly one could expose this function to the interface but I would be very hesitant as
interactions might be stateful and their evaluation will then unpredictably alter the state of the

On Tue, 2017-11-07 at 22:13 +0000, Rhys Goodall wrote:
> Hello,
> I am wondering if it is possible to extract the interaction potential 
> specified by system.non_bonded_inter[0,0] as a function of r or do I 
> have to write a script to generate this dataset separately from the 
> parameters i've specified?
> Best,
> Rhys

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