APBS 0.2.3 (2002-10)¶
Fixed bugs in salt-dependent Helmholtz/nonlinear term of PBE affecting both LPBE and NPBE calculations. While this bug fix only changes most energies by < 2 kJ/mol, it is recommended that all users upgrade. Many thanks to Michael Grabe for finding and carefully documenting this bug!
A parameter (chgm) has been added which controls the charge discretization method used. Therefore, this version contains substantial changes in both the API and input file syntax. Specifically:
PBEparm has two new members (chgm, setchgm)
Vpmg_fillco requires another argument
Vpmg_*Force functions require additional arguments
Input files must now contain the keyword “chgm #” where # is an integer
Please see the documentation for more information.
Fixed problems with “slicing” off chunks of the mesh during I/O of focused calculations
Updated authors list
New CHARMM parameters – Robert Konecny
Created enumerations for common surface and charge discretization methods
Added Vmgrid class to support easy manipulation of nested grid data
Added more verbosity to error with NPBE forces
Added working Python wrappers – Todd Dolinksy
Modified VMD scripts read_dx and loadstuff.vmd