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lanl / Architector

The architector python package - for 3D metal complex design. C22085
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Architector conformer limit #24

Closed psingams closed 1 year ago

psingams commented 1 year ago

I'm trying to generate ~40 conformers for a metal bound to a macrocycle ligand. I've tried changing the n_conformers variable to 40 but I only get 2 conformers every time I run the program.

Conformer search.pdf

mgt16-LANL commented 1 year ago

Hi @psingams , Thanks for the question! Some of your questions might be answered by these prior two issues:

1 - https://github.com/lanl/Architector/issues/18

I tried to illustrate and explain n_conformers and n_symmetries.

2 - https://github.com/lanl/Architector/issues/23

I tried to show you can perform CREST local sampling around Architector minima if you are interested!

Beyond this - you can request to not perform duplicate checks (Architector removes structures that are nearly identical by default).

e.g. You can set: "skip_duplicate_tests":True.

I'm sorry - just saw this this morning - hope you were able to find these types of answers!