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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
BPAPC-wall-site.tcl
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