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Electrostatics / apbs-pdb2pqr

APBS - software for biomolecular electrostatics and solvation
http://www.poissonboltzmann.org/
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Which takes precedence - "parm" or pdb2pqr? #517

Closed jaredsagendorf closed 4 years ago

jaredsagendorf commented 6 years ago

Hello, suppose you read in charge/radii/well parameters using the READ parm ... END statement, but you are also reading in in .pqr files with assigned charges and radii.

Which takes precedence? Meaning which charge and radii parameters are actually being used?

Thanks.

sobolevnrm commented 6 years ago

Hello --

If you read in both a PQR and parameter file, you should get a warning from APBS that the PQR charge/radius information will be over-written by the information in the parameter file.

Thank you,

Nathan

On Tue, Aug 7, 2018 at 12:57 PM jaredsagendorf notifications@github.com wrote:

Hello, suppose you read in charge/radii/well parameters using the READ parm ... END statement, but you are also reading in in .pqr files with assigned charges and radii.

Which takes precedence? Meaning which charge and radii parameters are actually being used?

Thanks.

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