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optcell Questions

Posted: Sat Mar 09, 2019 1:27 am
by mdsimulationgroup

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!

Re: optcell Questions

Posted: Thu Mar 14, 2019 11:50 am
by ebousquet
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,