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
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
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.
Best
Robert
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.