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Re: [lammps-users] Create multiple angles of different angletypes with "fix bond/create"
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Re: [lammps-users] Create multiple angles of different angletypes with "fix bond/create"


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 16 Apr 2018 07:41:36 -0400

On Mon, Apr 16, 2018 at 3:55 AM, Robert Meißner <robert.meissner@...3174...27...> wrote:
> Hej Jake,
>
>
> this sounds really cool! But where can I find it? I had a look in the lammps
> github but wasn't able to find in the master or unstable branch.

https://github.com/lammps/lammps/pull/803

>
>
> Best
>
> Robert
>
>
> On 13.04.2018 20:17, Jacob Gissinger wrote:
>
>
> Hi Tim,
>
> It sounds like you could make use of fix bond/react (beta version currently
> available on the lammps github). This allows for complex custom 'reactions'
> by inputting two molecule templates, one describing the reaction site before
> the reaction, and one after. You can individually define e.g. angle types in
> the post-reaction molecule template.
>
> Thanks,
>
> Jake
>
>
> On Fri, Apr 13, 2018 at 10:32 AM, Tim Lodewyckx <timlodewyckx@...8...>
> wrote:
>>
>> Dear LAMMPS users,
>>
>>
>> I'm trying to create bonds during my simulation using "fix bond/create".
>> When a new bond is created I also want to create new angles between the
>> bonded atoms. In my model, whenever a new bond is created, there are
>> multiple new angles to be formed and each of these angles belongs to a
>> different angletype. However, it seems as if the command only allows angles
>> of a single angletype to be created. How should I best tackle this issue?
>>
>>
>> Kind regards,
>>
>> Tim
>>
>>
>>
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>
>
>
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>
> --
> Prof Dr.-Ing Robert Horst Meißner
>
> Institute of Polymer and Composites
> Denickestr. 15
> D-21073 Hamburg
> Tel.:  +49 (0)40 42878 2580
> E-mail: robert.meissner@...4427...
> Homepage: www.tuhh.de/alt/kvweb
>
>
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-- 
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.