Tersoff NVT with Barostat

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1

Please copy to the mailing list, thanks.

Ray

Ray, I have a couple other questions.

Regarding fix NVT. Is there any physical difference of the end result of
these:

Yes.

fix 1 all nvt temp 300 300 0.1
fix 1 all nvt temp 0.1 300 0.1

Do they produce the same thing?

No. One equilibrates at a constant T, the other heats up gradually
over the course. Run some tests yourself to further investigate the
difference.

I am not sure too about velocity command. If I initiate a certain velocity,
will that produce unphysical results?

Depends. Why not try for yourself?

These questions are more MD questions than LAMMPS questions.

2

I keep it there because I am using the same data file for other potentials that do require it. Would it miss the simulation up by having it?

Ben

3

I ran the test for myself, it does not change the results so it should not matter that the charges are in there. Regarding your comment earlier about pdamp being too large - if I reduce it by an order of magnitude, I get -nan for results. I can reduce timestep by order of magnitude down to 0.1 fs and then reduce pdamp to 10 but I do not see how this is considered way too large. The results are -nan past that.

Ben