Hi Daniel,
ChimeraX computes partial charges for atoms.  As per the PDB format for ATOM records, the "charge" columns are for formal charges -- there are only two columns for charge information which therefore couldn't possibly contain partial charges.  Some other formats that ChimeraX can save (such as Sybyl Mol2) can retain partial charge information.

--Eric

Eric Pettersen
UCSF Computer Graphics Lab


On Dec 5, 2023, at 7:35 PM, Daniel Hsu via ChimeraX-users <chimerax-users@cgl.ucsf.edu> wrote:

Hi All

What might cause this action to fail, pH=7.4, H added to protein before adding charge? No errors were thrown.

Both DOCK-Prep, and adding H then charge both do not change the PDB file (no charges added to respective atoms). Log reports “Using Amber 20 recommended default charges and atom types for standard residues”

Alternative command ‘addcharge standardizeResidues 5BU,CSL,MSE,UMS’ reports “Using Amber 20 recommended default charges and atom types for standard residues” and no errors but don’t add charges to saved PDB file.

Charges are added with another structure editor.

Thanks for insights!

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