insert particles in triclinic box

Submitted by run_cfd on Wed, 12/16/2015 - 06:48

Hi,

I want to know, How to insert particles in triclinic box. Have any body tried dem simulation with triclinic box in LIGGGHTS?

Regards,

Manoj

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ckloss's picture

ckloss | Tue, 12/22/2015 - 20:02

Hi Manoj,

you can use create_atoms, but to the best of my knowledge any fix_insert/* will not work for triclinic

Best wishes
Christoph

run_cfd | Fri, 12/25/2015 - 08:12

Hi Christoph,
Greetings!!!

Thanks for your reply. Yes, fix_insert do not work with triclinic box and flashes error. And Even though you use block units box region for the insertion of the particles in a triclinic box, It gives the same error. I cannot imagine any theoretical reason for this restriction.
create_atoms may not be practical for my purpose. If I can use "read_data" to read the particle position data (position, radius,velocity etc...) that may be more useful. But the question is can I use "read_data" command in triclinic box (I have not checked that).

Manoj

jagan1mohan | Sun, 03/08/2020 - 23:30

Hello Christoph,

Greetings. In order to use triclinic box with particles, I'm starting with an orthogonal periodic cube filled with particles. When I use nve/sphere in LIGGGHTS, particles stay inside and move across periodic boundary(s) as expected. When I convert this box into triclinic, either by "0 0 0 XY XZ YZ" header or "change_box", I loose all particles within few time steps when I use nve/sphere. Can we identify what could be the solution to address this situation? I want to use this triclinic box to apply shear on XY plane but I'm unable to hold particles within even without any applied forces.

Thank you,
Jagan Mohan.