[gmx-users] Pressure coupling with non-rectangular box

Justin MacCallum jlmaccal at ucalgary.ca
Wed Jul 31 18:00:21 CEST 2002


I'm currently setting up a simulation of a membrane protien.  I want to 
use a non-rectangular box to minimize the amount of lipid and water I 
need.  I'm currently using a box with angles of 90 90 and 60 degrees. 
 My problem is that I don't know what pressure coupling option to use. 
 I would like to maintain the box with those angles and just scale the 
box vectors.  I think anisotropic pressure coupling scales the X Y and Z 
size of the box, leading to distortion.  Am I wrong about this?


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