I am curious if anyone else has completed the tutorial Example 2 in this paper using MCPB.py?
https://pubs.acs.org/doi/full/10.1021/acs.jcim.5b00674
Some output files are provided in the SI, which I used to submit and check output against my own work. In both cases, when I check the RESP charge on the Osmium it is negative.
Using this command: parmed -i mcpbpy_parmed.in -p filename_solv.prmtop
I get the following information about the parameters MCPB.py developed for FAJYAR01:
RESP charge on the metal ion = -0.2549 (tutorial file results)
RESP charge on the metal ion = -0.2409 (my own file results - going through steps of tutorial)
My questions is: is this what other people obtained with MCPB.py for FAJYAR01? And why would the charge on a metal be negative? The tutorial suggests it should be less than the true oxidation and many times less than +1, but they say nothing about negative charges on a metal.
Thanks,
Carly R. Reed
Associate Professor and Advisement Coordinator
SUNY Brockport
Department of Chemistry and Biochemistry
(585)395-5588 (office)
(330)575-6754 (cell)
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Received on Thu Dec 15 2022 - 09:30:03 PST
