[AMBER] gamess/MCPB.py tutorial

From: Arthur Glasfeld <glasfeld.reed.edu>
Date: Sat, 4 Jul 2020 11:03:32 -0700

I’m working through the MCPB.py tutorial with the 1OKL example. I’ve installed gamess and had no problem getting the software running, but I’m finding that optimization of geometry by gamess is running through a lot of iterations. My job is on the 130th cycle now and I see that the default is 300. I’m curious if this is appropriate. I’ve noticed that the coordinates were relatively stable through the first 50 or so iterations, but now they seem to be drifting away from the starting point - possibly optimizing to a geometry that isn’t relevant to the initial structure.

So - my question. In using gamess to optimize the structure, are there any guidelines that are useful in evaluating its work? Are a small number of iterations sufficient to get good results?


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Received on Sat Jul 04 2020 - 11:30:03 PDT
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