gen.alias_atom error
shen1025 opened this issue · 1 comments
shen1025 commented
In python, I add this line.
gen.alias_atom(resname="ILE", top_atomname="CD", pdb_atomname="CD1")
When I run the script, the output for this alias.
"Aliasing residue CD1 atom CD1 to CD"
And it also print out the error message
"Warning: failed to set coordinate for atom CD1 ILE:14 B"
Eigenstate commented
I'm not sure what your error is. Is your system built as you'd expect? Is the CD/CD1 atom present in your input file? The output for the alias doesn't make sense given your stated input. Are you sure you didn't have gen.alias_atom(resname="CD1", ...) in your input file?