2004-11-30 04:41:54 by Min Sik Kim | Files touched by this commit (2) |
Log message:
Update molden to 4.2. Patch provided by Osamu OISHI, the MAINTAINER.
Changes since 4.0:
- Corrected a few fortran syntax errors, thnx to Gyepes R.
- on some platforms molden would not write a z-matrix, after stating
that it just did. fixed.
- radical changes in the way proteins can be manipulated with the
z-matrix editor
- The zmatrix conversion for proteins containing nucleotides has been
improved, it will now create a zmatrix.
- The windows version of molden now start the opengl helper program
mogl, when you click a *.ogl file in the read file window.
- Now when you apply the tinker amber force, automatically the charges
associated with the atoms belonging to amino acid residues are set.
- Added interactive docking.
- More bug fixes and improvements.
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2004-10-03 02:13:34 by Todd Vierling | Files touched by this commit (908) |
Log message:
Libtool fix for PR pkg/26633, and other issues. Update libtool to 1.5.10
in the process. (More information on tech-pkg.)
Bump PKGREVISION and BUILDLINK_DEPENDS of all packages using libtool and
installing .la files.
Bump PKGREVISION (only) of all packages depending directly on the above
via a buildlink3 include.
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2004-08-10 14:11:02 by Alistair G. Crooks | Files touched by this commit (2) |
Log message:
Update molden to version 4.0 - the old distfile has gone away from the
master site, and this package has an interactive fetch stage.
Changes between version 3.8 and 4.0:
Many bug fixes
Better support for Mac OS
Molden format files can now be concatenated into one file
Molden now fully supports 5D and 7F orbitals
Added a feature to display an interactive spectrum
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2004-04-18 21:30:02 by Soren Jacobsen | Files touched by this commit (1) |
Log message:
Convert to buildlink3.
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2003-07-21 19:01:31 by Martti Kuparinen | Files touched by this commit (35) |
Log message:
COMMENT should start with a capital letter.
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2003-06-17 00:12:31 by James Chacon | Files touched by this commit (1) |
Log message:
Evidently the idea of a version is fluid here as changes appear to be made over
time to the same release (as evidence'd by changing dist files and the HISTORY
file in the distribution).
Updated to the current file as of 05/27/03
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2003-03-22 06:51:26 by Lubomir Sedlacik | Files touched by this commit (3) | |
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.
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2002-09-24 14:30:55 by Thomas Klausner | Files touched by this commit (155) |
Log message:
Complete standardization of messages according to latest pkglint.
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2002-09-24 12:06:50 by Johnny C. Lam | Files touched by this commit (1) |
Log message:
buildlink1 -> buildlink2
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2002-07-17 14:54:56 by Alistair G. Crooks | Files touched by this commit (1) |
Log message:
Mark this package as having an interactive fetch stage
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