Author Topic: Anisotropic volume change with Monte Carlo  (Read 84 times)

MichaelH

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Anisotropic volume change with Monte Carlo
« on: April 18, 2019, 07:31:52 PM »
Dear David,

Im looking at the advanced examples 1 and 2, trying to adapt them to study swelling (in the z-direction) of multi-layered clay(ff) system. Since my clay layers are periodic in x and y, I would like to avoid isotropic volume changes and use some sort of anisotropic-like barostatting instead.

So my question is: When running MonteCarlo, does the volume move (VolumeChangeProbability) only do isotropic volume scaling? or is there some way to activate anisotropic volume trial moves? or simply just do volume moves along the z-direction? I have seen the BoxShapeChangeProbability option, but Im not sure if its effective.

Best regards,

Michael

David Dubbeldam

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Re: Anisotropic volume change with Monte Carlo
« Reply #1 on: July 06, 2019, 03:21:39 PM »
You could change the source code to achieve that.
Look at the function 'int VolumeMove(void)' in mc_moves.c and change the isotropic scaling into only scaling in the z-direction.