I'm pretty sure the --include-headers option in PDB2PQR doesn't do anything

[electrostatics]

I'm pretty sure the --include-headers option in PDB2PQR doesn't do anything

[chrisl0328]

Hi is there any follow up to this? When I run pdb2pqr with the following command:

pdb2pqr30 --with-ph=7.4 --titration-state-method=propka --drop-water --include-header --ff=AMBER --ffout=AMBER c11_0395.pdb testing.pqr

The resulting .pqr file does NOT contain a header. I really need to see the header to get the total charge of the protein.

I even tried modifying the default value for the --include-header argument in the main.py source code file from False to True, but it didn't have any effect.

Is there a way to get the header REMARK lines to show on the output pqr files when I run pdb2pqr from my local machine on the command line? Thanks.

[sobolevnrm]

You can calculate the total charge by summing the charge column of the PQR file and/or loading the PQR file into APBS. Is that sufficient for what you need?