I am solving a problem witch require path-integral (NQE effect) handling - a hydrogen disorder between N and O in some sort of pharmaceutical crystals. It was experimentally proven that normal quantum dynamic calculations generate results not corresponding with reality. It is required to run path integral molecular dynamics (PIMD). Materials Studio does not support PIMDS, but CASTEP does. I can edit the .param file, add commands like:

md_use_pathint=true

md_num_beads=16

md_pathint_staging=true

And I can launch CASTEP form Materials Studio with this .param file …

Unfortunately I am not able to analyze the results …

CASTEP generates 16 .md files with Materials Studio can not handle …

I need to merge them in Materils Studio .xtd files to be able to apply on the results the molecular dynamic files analysis tools …

How can I e.g. extract form the multiple .md files a specific bond-distance statistic?

Generally I believe it will be a good idea to add PIMD support to Materials Studio directly, because very important problems (e.g. hydrogen diffusion in materials, the salt-cocrystal effect I study) can not be handled correctly without including this effect.