Thank you for your replies!
I have been directed to a python script a member of the community developed, but feels yet unrefined for open-source publishing. I am waiting for their reply presently. I'll also take a look at Dr Gascon's own website this week.
Unfortunately, I'll be doing a fair bit of geometry optimization (optimizing to minima and TS alike), as I hope to understand the mechanism at play and Amber force fields appear to be the go-to standard for modelling the low layer in case of this enzyme-ligand system. I do appreciate the suggestion for simplifying the task.
Thank you for your replies,
Runa.
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Received on Sun Apr 10 2022 - 20:30:03 PDT
