Date: Wed, 11 Jun 2025 14:44:40 +0000
Hi All,
I’ve been trying to parameterise a metalloenzyme using MCPB.py.
I’ve successfully carried out the DFT calculations for the bonded terms and the partial charges using RESP.
However, when I run tleap, I get an error stating that the H1-Y4-H2 angle is not defined. Y4 is my water oxygen as defined by MCPB.py.
I took a look at the ZAFF.frcmod file and noticed that the HW-O1-HW angle is defined with a force constant of 100 and an angle of 104.5 degrees. I’ve manually added this line to my MCPB.py-generated frcmod file and this seems to have fixed the issue.
I wanted to ask if this might be a bug in the MCPB.py code and if so, could the angle be added automatically?
Many thanks in advance,
J. Jasmin Güven (she/her) AFHEA
.jjguven
Room 234
School of Chemistry
University of Edinburgh
David Brewster road
Edinburgh, EH9 3FJ
United Kingdom
https://mey-research.org
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