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Re: [ESPResSo-users] Individual particle energies

From: Rhys Goodall
Subject: Re: [ESPResSo-users] Individual particle energies
Date: Tue, 4 Dec 2018 12:53:17 +0000


I'm looking to find the potential energy in order to use Henderson's method for estimating the cavity function. What do you mean by specific energy contribution?

This boils down to evaluating psi = sum_{i != t}  phi(r_i) where phi(r_i) is the potential energy between the specified particle (t) and the ith particle. I supposed that I can pull the particle positions and then evaluate the relevant potential energies from my interaction tables if there's not a convenient way to do it already implemented.


------ Original Message ------
From: "Florian Weik" <address@hidden>
To: "Rhys Goodall" <address@hidden>
Cc: "address@hidden" <address@hidden>
Sent: 04/12/2018 12:28:44
Subject: Re: [ESPResSo-users] Individual particle energies

unfortunately this is not implemented in Espresso. If you are only interested
in a specific energy contribution this maybe can be implemented easily,
to get it in general would require some work.


On Tue, Dec 4, 2018 at 12:34 PM Rhys Goodall <address@hidden> wrote:
Hello everyone,

Is there anyway to call the potential energies for individual particles using their particle ID? I can't a routine in the documentation.


Florian Weik, Dipl.-Phys.,
Institut für Computerphysik, Allmandring 3, D-70569 Stuttgart
Phone: +49-711-685-67703
Public Key 0x0562F11D Fingerprint 3294 6360 EC93 37A3 BD40  F597 0BAD 3AF8 0562 F11D

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