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karankaran 

Fix two dimensions of cell in NPT

Hello all,

Is there any way to fix length and angles of cubic cell in NPT simulation?
I mean we do not allow the variation of length in x and y direction, but the length can be varied in z direction to reach its equilibrium density. in the meanwhile we need to constrain the angle to be 90 degrees. Is that possible?

Thanks,
Karan  
CarstenCarsten (Accelrys) 
This is not possible. Perhaps you can write a script which does a few hundred MD steps and then then adjust the relevant cell parameters.