rigid/nvt

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1

Dear all
I have used fix rigid/nvt for a sphere of atoms and i moved this sphere using smd, because of the movement i need to compute temp and pres and use fix modify to subtract the mass center velocity from the calculations but in manual i saw that i cant use fix modify temp or pres for fix rigid/nvt . can anybody help me please?
Sincerely

Shahriar Dadras

2

have you computed how large the error would be from the dragging. it should be small compared to the typical fluctuations unless you pull very fast (and then you have other problems and cannot trust your “temperature” anyway).

axel.