lammps_mail.zip

Dear Lammps developers and users,

I am trying to simulate a system of carbon material solvated with water.

In the process of NPT simulation with ‘fix npt’

I found that the z-dimension of the simulation box increases too much.

I would appreciate if I can get help in finding what is wrong.

I attach the input and data file along with a pdf file which shows

the final snapshot of the simulation trajectory.

Thanks.

Regards,

Kijeong.

lammps_mail.zip (718 KB)

Dear Lammps developers and users,

I am trying to simulate a system of carbon material solvated with water.

In the process of NPT simulation with 'fix npt'

I found that the z-dimension of the simulation box increases too much.

I would appreciate if I can get help in finding what is wrong.

​please understand, that the lammps-users mailing list is not a "fix-up
service" for MD simulation inputs that don't work as expected. you have to
discuss with your adviser or whoever else is training/advising you in
performing MD simulations and track down where the issue is. most likely,
there is something wrong with either how you set up or performed the
simulation or what you expect to get. only if you have convincing
indications that there is something wrong with LAMMPS itself, people here
will want to look at your input and track down what is the cause and
whether something needs to be corrected.

axel.