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Re: [ESPResSo-users] Rigid bonds

From: Marcello Sega
Subject: Re: [ESPResSo-users] Rigid bonds
Date: Thu, 16 Apr 2015 04:05:37 -0700 (PDT)


I once ran simulations of rigid water with rattle on espresso (with electrostatics, NVT, and also external forces) and could reproduce results obtained with other MD codes, so it should be rather safe I guess. This being said, however, testing & checking is always good...

Hope that helps,



Sent from Mailbox

On Thu, Apr 16, 2015 at 12:36 PM, Dr. Jens Smiatek <address@hidden> wrote:

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,

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
> 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

Office: 1.032
Phone: +49-(0)711/685 63757
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