Hi,
I am trying to parameterize a covalent bond and am having problems with my torsion terms.
I was able to fix and add all the terms into the *.frcmod file that were missing except for one.
The following term continues to give me an error:
Error: ** No torsion terms for atom types: CO-O2-c3-hc
for atom CG at position 5.699000, -24.112000, 5.185000,
atom OD2 at position 6.946000, -24.383000, 5.605000,
atom C55 at position 7.254000, -24.434000, 6.997000,
and atom HC55 at position 6.327000, -24.636000, 7.534000.
I went into the gaff2.dat file and tried multiple terms but the terms I added thinking they were the closest representation were:
CO-O2-c3-hc 2 5.400 180.000 2.000 same as X -c -os-X
However, I am still getting the torsion term error when trying to write the *.inpcrd file.
Any help to solve this problem would be greatly appreciated.
Cheers,
Nicole
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Received on Mon Feb 26 2024 - 16:30:02 PST
