Re: [ESPResSo-users] Rigid bonds

[Dudo]

Thank you guys for help and good points and information, it looks it's working

Kind regards,

D.

On Thu, Apr 16, 2015 at 1:05 PM, Marcello Sega <address@hidden> wrote:

Hi,

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,

Cheers,

M

—
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,
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

--

____________________
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