Hi Jianghai, The ChimeraX "measure sasa" command measures the solvent accessible of exactly the atoms you specify. If the structure does not have hydrogens then it doesn't include hydrogens. If you want the value with hydrogens then use the addh command to add the hydrogens. That command optimizes the hydrogen positions to make hydrogen bonds as described in the ChimeraX documentation (see the hbond option) https://www.cgl.ucsf.edu/chimerax/docs/user/commands/addh.html I guess there are cases where you want to see small changes in a large solvent accessible surface area, for instance if you consider alternate sidechain packing for just one residue. I added a precision option to the "measure sasa" command that will be in tonight's ChimeraX daily builds dated August 27, 2026 or newer. measure sasa #1 precision 8 The new precision option says how many digits to print in the Log. It does not effect the accuracy of the calculation which is done using 64-bit floating point. The default output has 5 digits. You can also change the number of digits in older ChimeraX by editing the Python code in your ChimeraX installation. For instance on Mac the file to change would be ChimeraX-1.12.app/Contents/lib/python3.11/site-packages/chimerax/surface/measure_sasacmd.py which has a line msg = 'Solvent accessible area for %s = %.5g' % (aname, area) that you could edit it a plain text editor to msg = 'Solvent accessible area for %s = %.8g' % (aname, area) to show 8 digits of precision. Due to security on newer macOS you would probably also have to give your editor permission to edit the ChimeraX application files using some Mac system settings. Tom
On Aug 26, 2026, at 8:44 AM, jianghai.zhu--- via ChimeraX-users <chimerax-users@cgl.ucsf.edu> wrote:
Hi,
I'm using ChimeraX to calculate the solvent-accessible surface area (SASA) of a large complex. The output SASA is 6.1455e+05. It seems ChimeraX only outputs 5 digits. Is there a way in ChimeraX to output more digits, say one or two digits after the decimal point?
When calculating SASA or other areas, ChimeraX doesn't seem to compensate for hydrogens if there are no explicit hydrogen atoms in the pdb file. Is it better to use "addh" before "measure sasa"? As far as I can tell, ChimeraX doesn't optimize the orientation of riding hydrogens like other programs, such as phenix.reduce. Is that correct?
Thanks!
Jianghai _______________________________________________ ChimeraX-users mailing list -- chimerax-users@cgl.ucsf.edu To unsubscribe send an email to chimerax-users-leave@cgl.ucsf.edu Archives: https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu/