changing box size

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1

Hi:

I have a very simple problem. I am simulating a periodic cube in an NVT ensemble.

I would like to change the box size slowly over time to adjust the average density to be what I need. I see two commands that might help: change_box, and fix deform.

They both seem to do it for me. Which is better for my situation?

Thanks, and have a great Summer.

2

Hi:

I have a very simple problem. I am simulating a periodic cube in an NVT
ensemble.

I would like to change the box size slowly over time to adjust the average
density to be what I need. I see two commands that might help: change_box,
and fix deform.

They both seem to do it for me. Which is better for my situation?

which one is better for you is really for you to decide.

the difference between the two commands is that change_box is
instantaneous while fix deform is applied during a run. so fix deform
followed by run 1 would be the same as change_box.

axel.