Module Name:	pkgsrc
Committed By:	salo
Date:		Sat Mar 22 05:51:26 UTC 2003

Modified Files:
	pkgsrc/misc/molden: MESSAGE Makefile distinfo

Log Message:
Update to version 3.8.

Addresses PR pkg/20819 by Robert Elz.

Changes:

- Added the ability to write MDL mol files.
- Added the ability to calculate EEM charges,
  a sort of gasteiger charges, by Patrick Bultinck
- The reading of PDB files now handles additional
  Hydrogen labels

The oniom stuff had a bug for the linux version, fixed.

Added an update to the ONIOM window.

- Complete update of the Gamess-UK dedicated code by
  Huub v. Dam:

  - Reading of SCF-convergence for CASSCF and DFT
  - Reading of CASSCF orbital occupancies
  - Support for HESSIAN jobs added
  - and more ...

- Added support for the CPMD program
  Distributed with the permission of TEODORO LAINO
  NEST Laboratories - INFM - Scuola Normale Superiore
  Some work still needs to be done.

- Added makefile entry for Mac OSX, thanks to Eric Brown.

- Molden3.8 has support for tinker3.9, older versions of
  tinker are not supported (Molden3.7 support tinker3.6)
  (Thanks to Nicolas Ferre)

- Nicolas Ferre added support for ONIOM calculations with
  gaussian98.

- In submit gaussian window you can specify
  you want to write cartesian coordinates instead of z-matrix.

- You can now run amber from gaussian, in the following way
  Read in a pdb file, click the z-matrix button and create
  a z-matrix, assign tinker amber atom types (the FF button)
  Go to submit job option gaussian, choose method "amber"
  "Write XYZ" form the "Gaussian Job" window.
  In principle this can be combined with the oniom method
  but this is not tested yet.

- When introducing Mopac2000 support a bug was introduced
  which interfered with the reading of tinker xyz files, fixed.


To generate a diff of this commit:
cvs rdiff -r1.2 -r1.3 pkgsrc/misc/molden/MESSAGE
cvs rdiff -r1.3 -r1.4 pkgsrc/misc/molden/Makefile
cvs rdiff -r1.1 -r1.2 pkgsrc/misc/molden/distinfo

Please note that diffs are not public domain; they are subject to the
copyright notices on the relevant files.