GROMACS version:
GROMACS modification: Yes/No
Here post your question Hi all,
I’m trying to parameterize a Ru–Pt bimetallic ligand using Amber 24’s MCPB.py tool, and I’m encountering this error when running:
MCPB.py -i mcpb.in -s 1
Everything seems fine until this traceback appears:
KeyError: ‘PT70’
write_gau_mkf(…)
chg = int(round(chargedict[ionname], 0))
It looks like MCPB.py is identifying my Pt atom as PT70, but somehow it doesn’t find this in its charge dictionary. I’ve provided Ru.mol2 and Pt.mol2 files, and my input ligand.pdb file contains both metal atoms.
Any idea how to fix this? Has anyone here worked with MCPB.py to parameterize multi-metal complexes for use in GROMACS?
Thanks in advance!