gmx rms does not recognize certain ions in PDB files
Summary
When running gmx rms
on PDB files that contain Ions such as Magnesium or Zinc, the following error message is shown:
Can not find mass in database for atom ZN in residue 719 ZN
Can not find mass in database for atom MG in residue 721 MG
Exact steps to reproduce
- Obtain structure from 6ZPQ as PDB file from the RCSB PDB or the file attached here.
- Run
gmx rms -s 6ZPQ.pdb -f 6ZPQ.pdb
If this is a bug, (1) what happens, and (2) what did you expect to happen?
(1) The following output is generated:
Can not find mass in database for atom ZN in residue 719 ZN
Can not find mass in database for atom MG in residue 721 MG
Can not find mass in database for atom ZN in residue 715 ZN
Can not find mass in database for atom MG in residue 717 MG
Can not find mass in database for atom ZN in residue 712 ZN
Can not find mass in database for atom MG in residue 714 MG
Can not find mass in database for atom ZN in residue 715 ZN
(2) Expected: RMS is calculated between files
Relevant input files, logs and/or screenshots
Possible fixes
It seems that gmx rms
uses case sensitive comparison to look for the atoms in the atommass.dat
file, so "MG" and "ZN" can not be found despite "Mg" and "Zn" being present.
When searching the atommass.dat
file for atom names, use a case insensitive comparison.