|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
On Tue, 2017-11-07 at 22:13 +0000, Rhys Goodall wrote:
> 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?
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