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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: Jacob Gissinger <Jacob.Gissinger@...780...>
Date: Fri, 13 Apr 2018 12:17:31 -0600


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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