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