Why non-reacting atoms (part ethylene) move much slowly in the whole?

LAMMPS
21

Thanks a lot for reminding again !

22

xmax is also a important value for balancing bond interaction.

23

Hi Jake;

I have another question, I want to create a molecule to connected a existed molecules in system, this molecule is not existed in unreacted template, but existed in reacted template, REACTER can do it ?

24

yes

25

Hi jake:
Sorry. I may not have made it clear,
for example , unreacted template is CH4,
reacted template is CH4-PF5,
if REACTER can do it, how to accomplish ?

26

You should read the documentation and look at the ‘create_atoms_polystyrene’ example provided in the examples/PACKAGES/reaction folder of LAMMPS

27

Thanks for reminding.

28

Hi, Jake

I have a interesting question, the polymerization reaction occurs at the bottom of the model, the creating reaction occurs at the top of the model, the two reactions are linked, the polymerization occurs once at the bottom, and the creating reaction occurs once at the top, REACTER may be able to do this thing, but it needs to be modified in the source code, please can you give me some advice or guidance? What do I need to change?
Best whishes

29

First of all, it is bad practice to continue this long thread with a different topic. In the future, please create new posts for sufficiently unrelated questions. Also, your question is quite vague and confusing. However, if you need a given reaction to happen only within a certain region of the box, you can use the ‘custom’ constraint and define a variable expression that includes the atomic coordinates of the local reaction site. For example, this constraint can prevent the reaction from happening unless it is in the bottom half of the simulation box (for a given coordinate).