Dear amber users,
I got the following error when using mmpbsa.py to calculate energy:
Error: Number of atoms in NetCDF file (4560) does not match number
Error: in associated topology (5295)!
I think the reason is that I included water molecules in the protein mol2 files before I solvated the system. The total number of atoms for the protein and ligand is 4560. If including the initial water molecules, then the total is 5295. I am wondering how to solve such kind of issue. Thank you!
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Received on Tue Aug 30 2022 - 18:30:03 PDT
