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.
MOLDEN is a package for displaying molecular density. It is tuned to
the Ab Initio packages GAMESS* and GAUSSIAN. It can read all the
information it needs from a GAMESS or GAUSSIAN outputfile. In this
form it has been running on a CONVEX C-120, an APOLLO DN10000, an
IRIS 4D/70GT, a DECSTATION 5000 and a SUN, and in slightly adapted
versions on a VAX and a CRAY-YMP. It should run smoothly on most
Unix machines. See section INSTALLATION GUIDE on how to install
MOLDEN. (* The GAMESS version referred to here is the european
version maintaned by M.F. Guest et al not to be confused with the
american version maintained by M.W. Schmidt et al)
This package was provided by Osamu OISHI and modified slightly by me.
