How to increase the box dimension along any direction during simulation

LAMMPS LAMMPS General Discussion
1

Hi everyone,

I am doing simution of polymer condensate and for that initially i am using NPT ensemble and also using iso to compress it uniformally from all drection and after that want to elongate box along z direction. so how can i do it ?
there are some problem arise when i was increase box dimension manully using last snapshot co-ordinate and write again the lammps data file. that is because of PBC condition.

Is that any way i can elongate box dimension along a particular direction in lammps??

2

https://docs.lammps.org/fix_deform.html

3

thank you … for the quick response … Akohlmey.

4

For your reference (and future questions). If you type the two words “change box” into the search box of the LAMMPS online manual, it will return the three commands:

  • change_box
  • fix box/relax
  • fix deform

as the first three answers. Reading through the descriptions you should have figured this out rather easily by yourself.

1 Like
5

Hi Akohalmey.

today i apply change _box command properly and it is working. simulation change box dimension and PBC condition as i want.
but i am cross checking that the thermodynamics chnages

thank you so much.

6

Is there a question here?