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Re: [ESPResSo-users] Extracting interaction potential
From: |
Henri |
Subject: |
Re: [ESPResSo-users] Extracting interaction potential |
Date: |
Wed, 08 Nov 2017 12:13:57 +1300 |
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
>
>