- 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