[lammps-users] CNT simulation

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1

Hi Steve,
Many thanks for your helps.
Would you please tell me how I should use “fix deform” to shrink the box?
I did not find anything about it in the manual.
Did you mean that?
for example: “fix 3 all deform”
Please correct me.

Kind regards
Mehrdad

2

Hi Steve,
Many thanks for your helps.
Would you please tell me how I should use “fix deform” to shrink the box?
I did not find anything about it in the manual.
Did you mean that?
for example: “fix 3 all deform”
Please correct me.

Kind regards
Mehrdad

3

The doc page for fix deform tells you how to
change the box shape and size. You can shrink
or grow the box.

Steve

4

I have read it. Would you please tell me how to shrink the box without changing the atom?

5

I have read it. Would you please tell me how to shrink the box without
changing the atom?

well, you have not read the doc page well enough!
look for the remap option.

cheers,
    axel.

6

Hi,
thanks for your guidance.I am using following command to change my box size without changing atoms positions.Current box size in x direction has become (-2000, 2000) as a result of tension and I want to change it to “-30 30”. Although I ask not to remap the CNT, I do not know why the atoms also shrink. Here is the command I use.I can also send my script if it is necessary.
“fix 3 all deform 1 x final -30 30 remap none units box”

Thanks,
Mehrdad

7

With this command the fix deform command will not change the coods
of your CNT atoms. Your simulation might however, due to PBC or
interactions with other atoms. If you don't time integrate the CNT
atoms then they won't move.

Steve