how can we identify the permanent bonds across periodic boundary condition please?

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1

Dear all,

Simplest problem: To simulate an infinitely long atom chain, where only neighboring atoms interact through bonds.
It seems reasonable to do LAMMPS simulation on an finite chain with periodic boundaries for two ends.

Question: how can we specify the bonds between the 1st and last atoms in a external LAMMPS data file?
From the LAMMPS manual, I got to know this may be not easy for bond-model atoms. Also I did a test, but the bond distance will be calculated directly within the simulation domain (instead of subtracting a domain length).

Thank you very much,
Best wishes,
Tai

2

Dear Taishan,

This was recently asked here: http://sourceforge.net/mailarchive/message.php?msg_id=30333270

The mailing list search at: http://sourceforge.net/search/?group_id=149493&type_of_search=mlists is your friend.

What you describe is not an infinite chain. It will represent a ring.

Salo

3

Dear Salo,

Thank you very much for your kind help, and the search tool you suggested is even better than Google! :slight_smile:

Best,
Taishan