XTB NVT simulation for AL-MOF with low vs high loading of water

[Alex Lyu]

Hi all,

I am trying to run an NVT XTB simulation of a MOF structure where the pores and channels were filled with MOFs. I managed to successful do this with low amount of water (1904 atoms) and each MD step takes about 43s and around 3 iterations to converge. However, when I do my high water loading (2004 atoms), its ow taking roughly 180s and 16 iterations to converge. I am not sure what is wrong, I am using an identical md.itp file.

I have attached my md.itp and xyz file for the high loading, it would be great if someone can explain to me how to speed up this process.

many thanks,

Stefani