NPT_F with surfaces

marci marc... at
Fri Jan 24 15:43:04 UTC 2014


You shouldn't need such a constraint for a slab model. The stress tensor in 
the direction perpendicular to the surface should be zero. Hence, the cell 
should not change in that direction.


Il giorno venerdì 24 gennaio 2014 12:22:20 UTC+1, Massimo Delle Piane ha 
> Hi,
> I would like to perform a MD simulation with the NPT ensemble with 
> flexible cell. I did it before, but this time I would like to study a 
> surface model, therefore I need to allow changes only in the a and b 
> parameters while keeping c fixed. 
> I cannot understand what the right combination should be to obtain this 
> result.
> Thank you in advance,
> Massimo
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