Dear all,
I have a small question in basic understanding. I apply strain on a system as in the following script.
fix 1 all deform 1 xy erate 0.001 remap x
fix Temp all temp/rescale 1 0.2 0.2 0.001 1.0
fix 2 all nve
run 1000
Is it mean that in every steps, an affine movement (remap x, x'=x+dx*y) and MD simulation ( fix nve ) occur together? If I am wrong could you please write few lines.
I am bit confused of the importance of fix nve in this context.
With best regards,
Pritam
Dear all,
I have a small question in basic understanding. I apply strain on a system
as in the following script.fix 1 all deform 1 xy erate 0.001 remap x
fix Temp all temp/rescale 1 0.2 0.2 0.001 1.0
fix 2 all nve
run 1000Is it mean that in every steps, an affine movement (remap x, x'=x+dx*y)
and MD simulation ( fix nve ) occur together? If I am wrong could you
please write few lines.
I am bit confused of the importance of fix nve in this context.
how else should the system be able to respond to forces from the
interactions between the atoms?
axel.
Dear Axel,
Thank you very much.
Yes, that means in every steps particles move due to affine movement and due to the force from the interactions between the atoms. So, when it will be written in a scientific way is it enough to say "to apply strain particle positions are transformed affinely …” or in addition to that I need to mention “ and are updated by performing MD simulations”?
With best regards,
Pritam