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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 
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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