[Top][All Lists]

[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

[ESPResSo-devel] adress sample and code base

From: Pierre de Buyl
Subject: [ESPResSo-devel] adress sample and code base
Date: Thu, 21 Nov 2013 15:11:50 +0100
User-agent: Mutt/1.5.21 (2010-09-15)

Dear Espresso developers,

I am interested in AdResS simulations (ideally of polymeric systems) and have
started to check the sample that comes with espresso.

The sample script is broken and I have started to put a missing piece back into
the system, the computation of the number of particles in ex,cg and hy
(exact/all atom, coarse grained and hybrid) in the system. To achieve that, I
1. Added a global variable "int adress_regime[3]" to store the result.
2. Added a tcl routine "tclcommand_nregime".

The global may have been local instead but having a global means that one could
compute adress_regime within the force or integration loop instead (saving an

I mimicked the routine "energy_kinetic" to write "nregime". To get the "status"
of a particle, I compare its weigth w to 0, 1 and 0<w<1 after having found that
in other parts of the code.

By the way, I tried to find a previous implementation of the routine via github,
google and "git grep n_regime $(git rev-list --all)" with no success.

If anyone knowledgeable with Espresso/AdResS would be willing to have a look and
comment on I'd be
happy, if appropriate, to file a PR.

The branch add_nregime works with the scripts attached, Adress_t.tcl and
auxiliary.tcl. These are not clean enough to commit, however.



PS: a short intro is due on the list, I guess. I am a physicist working
(currently) at the dept of chemistry, KU Leuven. I have experience in writing
simulation code but polymer modeling is a recent topic. I have already discussed
with some developers of Espresso about

Attachment: Adress_t.tcl
Description: Tcl script

Attachment: auxiliary.tcl
Description: Tcl script

reply via email to

[Prev in Thread] Current Thread [Next in Thread]