optcell Questions

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optcell Questions

Postby mdsimulationgroup » Sat Mar 09, 2019 2:27 am


When using optcell 1, the documentation says it will allow "homogeneous dilatation of the three components of acell". What happens if I have a structure that only wants to expand in one direction? Will the other two cell vectors contract? Does optcell 1 allow for anisotropic dilatation of the cell vectors?

Thanks for the help!
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Joined: Mon Feb 25, 2019 3:20 pm

Re: optcell Questions

Postby ebousquet » Thu Mar 14, 2019 12:50 pm

Hi Stacey,
Please read the other options for optcell, what you are asking for is described here, you have several possibilities to relax different directions by fixing some other ones.
Best wishes,
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Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

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