BetaThis version requires the latest version of MALOC to work properly! - Syntax changes
- The writepot and writeacc keywords have been generalized and new I/O features have been added. The syntax is now:
- write pot dx potential
- write smol dx surface
- etc. Please see the User's Manual for more information
- The read keywords has been generalized and new I/O features have been added which support the use of pre-calculated coefficient grids, etc. The correct syntax for reading in a molecule is now "read mol pqr mol.pqr end"; please see the User's Manual for more information.
- The "mg" keyword is no longer supported; all input files should use "mg-manual" or one of the other alternatives instead.
- A change in the behavior of the "calcenergy" keyword; passing an argument of 2 to this keyword now prints out per-atom energies in addition to the energy component information
- A new option has been added to tools/manip/acc to give per-atom solvent-accessible surface area contributions
- A new option has been added to tools/manip/coulomb to give per-atom electrostatic energies
- Added tools/mesh/dxmath for performing arithmetic on grid-based data (i.e., adding potential results from two calculations, etc.)
- Added tools/mesh/uhbd_asc2bin for converting UHBD-format grid files from ASCII to binary (contributed by Dave Sept)
- Improvement of VMD visualization scripts (contributed by Dave Sept)
- The API has changed significantly; please see the Programmer's Manual.
- Working (but still experimental) Python wrappers for major APBS functions.
- More flexible installation capabilities (pointed out by Steve Bond)
- Added ability to use vendor-supplied BLAS
- Brought up-to-date with new MALOC
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