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Re: [ESPResSo-users] Rigid bonds
From: |
Dr. Jens Smiatek |
Subject: |
Re: [ESPResSo-users] Rigid bonds |
Date: |
Thu, 16 Apr 2015 12:35:42 +0200 |
User-agent: |
Mozilla/5.0 (X11; Linux x86_64; rv:31.0) Gecko/20100101 Thunderbird/31.5.0 |
Hi Dusan,
just a remark:
If you really want to use the RATTLE algorithm, please check its validity.
As far as I know, it has not been tested thoroughly.
Best regards,
Jens
On 04/16/2015 11:59 AM, Dudo wrote:
> Hi,
>
> please, did anybody use the rigid_bond interaction?
> This should implement something like a RATTLE SHAKE algorithm.
>
> When I try to call it an error message is printed:
>
> unknown bonded interaction type "rigid_bond"
> while executing
> "inter 1 rigid_bond 1.0"
>
> Do I have to call a specific feature in Espresso?
> Is there any other way to constrain bond lenthg, or restrain from
> integration?
>
> Kind regards,
> Dusan
>
>
>
>
> --
> ____________________
> Ing. Dusan Racko, PhD
> https://www.researchgate.net/profile/Dusan_Racko
> Polymer Institute of the Slovak Academy of Sciences
> Dubravska cesta 3
> 845 41 Bratislava, Slovak Republic
> tel: +421 2 3229 4321
--
================
Dr. Jens Smiatek
Institute for Computational Physics
University of Stuttgart
Allmandring 3
70569 Stuttgart
Germany
Office: 1.032
Phone: +49-(0)711/685 63757
E-Mail: address@hidden