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Re: [ESPResSo-users] Linking to external program

From: Andrew Jewett
Subject: Re: [ESPResSo-users] Linking to external program
Date: Wed, 23 Sep 2015 14:41:26 -0700

I hesitate to post this here.  I am currently a LAMMPS users, I might
use ESPRESSO/ESPRESSO++ in the future.  So I hope someone else will
reply with a more useful answer which is specific to ESPRESSO, because
I'm curious too.

There is an effort to merge LAMMPS with OpenFOAM.  Here are some links:

Lastly, (just in case you weren't aware of this), in the low Reynolds
number limit, assuming the fluid is at rest, you can include
hydrodynamic effects efficiently using the Oseen tensor.  (See
attached equations mostly stolen from Doi and Edwards.)  I am under
the impression that ESPRESSO has the ability to do something like
this.  (Hopefully someone else will comment.)

Forgive the post from someone who is somewhat ignorant of ESPRESSO.


On Wed, Sep 23, 2015 at 10:58 AM, R C <address@hidden> wrote:
> I would like to link an external program running in C or Fortran that
> calculates hydrodynamic interaction forces based on particle positions from
> ESPRESSO. The exchange would occur every few MD timesteps.
> I looked through the mail archives but did not see any related discussion.
> I would appreciate any suggestions in this regard.

Attachment: Oseen_tensor_summary_Doi+Edwards_chapter3.png
Description: PNG image

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