Electrostatics / apbs-pdb2pqr

APBS - software for biomolecular electrostatics and solvation
http://www.poissonboltzmann.org/
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SOR keyword use #443

Closed lizutah closed 4 years ago

lizutah commented 8 years ago

The SOR documentation is under mg-auto (http://www.poissonboltzmann.org/docs/apbs-overview/): "sor - This optional flag enables the program to use choose between multigrid calculations or successive over-relaxation (SOR) in a single grid. How the program determines which one to use is mainly dependent in grid size and the linearity of the PBE. If SOR is chosen, the stopping criteria is set to a maximum number of iterations or an error tolerance of 1.0e-9, whichever is achieved first. This option is only available in APBS, version 1.4.2 and later."

Nathan says, mg-manual, mg-para, etc. could benefit from SOR. It should probably be a standalone option or there should be an optional “solver [method]” approach.