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Re: [ESPResSo-devel] BOND_ANGLEDIST and BOND_ENDANGLEDIST


From: stuehn
Subject: Re: [ESPResSo-devel] BOND_ANGLEDIST and BOND_ENDANGLEDIST
Date: Thu, 07 Mar 2013 12:05:09 +0100
User-agent: Mozilla/5.0 (X11; Linux x86_64; rv:17.0) Gecko/20130105 Thunderbird/17.0.2

Hi Axel,

you are right, the potential has been implemented by Karen Johnston
who actually published a paper using results of simulations with this potential
(and of course also citing ESPResSo in this paper).

The reference to the paper is:

  K. Johnston, R. M. Nieminen and K. Kremer, "A hierarchical dualscale study of
  bisphenol-A-polycarbonate on a silicon surface: structure, dynamics and 
impurity diffusion",
  Soft Matter, 2011, 7, 6457-6466
  DOI:10.1039/C1SM05410D

I attached a tcl-sample script, which Karen kindly provided for documentation 
purposes.

Greetings,
Torsten



On 03/06/2013 05:39 PM, Axel Arnold wrote:
> Hi!
> 
> The feature was by Karen from MPIP, and never really worked. I had to
> some changes to make it possible to compile it out at all, and the
> code is strange in many points, so that I would not trust the results
> in general.
> 
> The things are sort of three body potentials, bonds that depend on
> properties of the vicinity. No idea which, though... Could be safer
> to throw the code out.
> 
> Axel
> 
> On 03/06/2013 09:09 AM, Olaf Lenz wrote:
>> Hi everybody!
>> 
>> Has anybody of you ever used any of the features BOND_ANGLEDIST or 
>> BOND_ENDANGLEDIST? The UG contains zero documentation on these
>> features, and apparently our changes to allow for dynamical
>> switching of the bond angle potential has messed these features
>> up.
>> 
>> Can anybody tell me how to use them and what is the difference
>> between the two?
>> 
>> Olaf
>> 
>> 
> 
> 

-- 
Dr. Torsten Stühn
MPI für Polymerforschung
Ackermannweg 10
55128 Mainz / Germany

Tel.  +49-(0)6131-379268
Fax   +49-(0)6131-379100 
EMail address@hidden

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