Re: [ESPResSo-users] Extracting interaction potential

[Joost de Graaf]

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
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
>
>