MLFF NPT Pressure Question (solid/liquid interface)

Queries about input and output files, running specific calculations, etc.


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alexey.tal
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Re: MLFF NPT Pressure Question (solid/liquid interface)

#16 Post by alexey.tal » Fri Jul 12, 2024 3:13 pm

I think that the crystal lattice in the solid/liquid interface should in principle prevent the cell from collapsing, so I guess that using ICONST in such case is not really necessary.
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