Sorry for my sluggishness - the picture above vise versa - it seems that
higher MD.MaxCGDispl gives higher forces, but maybe they will decrease
faster...
Also my MeshCutoff is already 800 because of Ce
Best wishes, Maxim.
2013/11/25 Максим Арсентьев ars21031...@gmail.com
Dear Frank!
It
Hi Maxim,
In the graph from my previous mail, normal_main is the DNA base pair
adenine:thymine. The identical simulation with Grid Cell Sampling turned
on is displayed by gridcell_main. So you might also try to use
Gridcellsampling to further reduce the max. tot. forces, because your
MeshCutoff
Dear Frank!
Thank you, your advice was helpful - I now examine the behavior of
different GridCellSampling. And to select correct parameters for the
geometry optimization in my case I found an article with similar studies of
CeO2 solid solutions (due to low defect concentration limit they
