GromacsError: Structure contains UNL molecules, but no template defined Exiting. All files have been retained.

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imren bayıl

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Nov 7, 2023, 2:37:01 AM11/7/23
to gmx_MMPBSA
hi, I want to calculate binding energy for my protein ligand comple struture
but  I am geting this error
GromacsError: Structure contains UNL molecules, but no template defined
Exiting. All files have been retained.
how to fix this error , could yyou help me please
gmx_MMPBSA.log
topol.top

marioe911116

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Nov 7, 2023, 6:32:24 AM11/7/23
to gmx_MMPBSA
There is a mismatch between the topology and the input structure. Please, ake sure that the ligand molecule contains exactly the same name in both the input structure and the topology
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