Webserver and local machine give different PKA results

Electrostatics / apbs-aws

APBS in an AWS environment

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Webserver and local machine give different PKA results #145

Open lx19930 opened 3 years ago

lx19930 commented 3 years ago

Hi, I find that the webserver and my local machine give different PKA results. Some PKA value from webserver is negtive which seems weird to me. Which result should I trust? I packaged the pdb I used and the results from webserver and the my local machine. Can you check them and tell me what's the reason for the difference please? Thank you! Best wishes pka.zip

intendo commented 3 years ago

The webserver is using an older version of PDB2PQR that is still using Python 2.7. The version you have locally is probably the version of PDB2PQR 3.1.X that is using Python 3.X. @Eo300 do you know enough about the PKA processing to explain the differences in calculated values?