HPMC Boxmc and BoxMCMoveSize

[Xuan Feng]

Hi all,

I'm using the HPMC Boxmc to simulate in npt and BoxMCMoveSize to tune the box change move size. But I have a question abou this. When I use the BoxMC, there is a parameter delta which means the maximum change of the box. And I wonder that whether I can exceed the maximaum change of the box when I use the BoxMCMoveSize to tune the move size of box change. And what is the different between the delta in BoxMC and max_move_size in the BoxMCMoveSize?

Thanks and Regards,

Feng Xuan

[Joshua Anderson]

Feng,

BoxMCMoveSize changes the value of delta for the given move types in the given BoxMC. The max_move_size value sets the maximum value of delta you allow BoxMCMoveSize to attempt.

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Joshua A. Anderson, Ph.D.

Research Area Specialist, Chemical Engineering, University of Michigan

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