Dear all
We have a university license for Turbomole! Here are the immediate download
instructions. Things will get easier later, but I think we should tell the
students about this in section soon!
Alan
---------- Forwarded message ----------
From: FAS Software <software(a)fas.harvard.edu>
Date: Thu, Nov 6, 2008 at 11:08 AM
Subject: Fwd: Turbomole 5.10
To: "Anthony R. Shaw" <shaw(a)chemistry.harvard.edu>
Cc: "Dr. Gregg Tucci" <tucci(a)fas.harvard.edu>du>, Alan Aspuru-Guzik <
aspuru(a)chemistry.harvard.edu>gt;, Matthew McDonald <
mcdonald(a)chemistry.harvard.edu>
Tony,
The Turbomole order has been processed. Below is the download information.
I will begin to arrange for our admins. to create a FAS download page
installer, but I wanted to send this to you and the others so that you can
make use of it immediately.
Best regards,
Steve
Begin forwarded message:
*From: *Turbomole Support <turbomole(a)cosmologic.de>
*Date: *November 5, 2008 4:37:13 AM EST
*To: *software(a)fas.harvard.edu
*Cc: *Turbomole Support Team <turbomole(a)cosmologic.de>
*Subject: **Turbomole 5.10*
Dear Sirs,
Turbomole version 5.10 can be copied now. Please follow the download and
installation procedure as described below.
After the installation you will find the documentation and the tutorial
in $TURBODIR/DOC
Please run the Testsuite before starting your own calculations!
If an error occurs just ask for help (turbomole(a)cosmologic.de).
Turbomole news, some FAQs, the latest basis sets and documentation can
be found on our web site
www.turbomole.com
Please note that you have been added to the Turbomole User Mailing List.
Release notes, bug fixes, etc. will be announced there.
A user forum has been installed to create a platform where users can
share their experiences:
www.turbo-forum.com
Please note that the user forum has nothing to do with the Turbomole
support. If you have problems, errors, possible bugs, etc. please write
an email to turbomole(a)cosmologic.de
----------- PART 1: DOWNLOAD ------------------------------------
Please do an FTP to
tchftp.chemie.uni-karlsruhe.de
User-name:
harvard
Password:
W4-!x3qq
1.1 Turbomole default installation file
In your home-directory you will find (a) file(s) called
turbolinux-5.10.tar.gz
turboapple-5.10.tar.gz
which contain(s) the full Turbomole command line versions. The Windows
version is available within the graphical user interface TmoleX only.
1.2 COSMO batch file calculations
Furtheron, there is a file called
calculate_2.06.tar.gz
with the script calculate, which is able run jobs at the levels mainly
needed for COSMOtherm on a given batch of input coordinates. Please
unpack the file and read the documentation (included as pdf file).
calculate can be installed independently to Turbomole to any arbitrary
directory, but it requires an already installed version of Turbomole at
run time.
1.3 TmoleX, the GUI for Turbomole
Finally, the Turbomole graphical user interface TmoleX 1.1 is also
available for download:
TmoleX_windows_1_1.exe
TmoleX_macos_1_1.dmg
tmoleX.bin
TmoleX includes the serial version of Turbomole 5.10 for Windows, MacOS,
and Linux, resp.
Under Linux, the downloaded file just has to be set to execute
permissions (chmod a+x tmoleX.bin) and then started (./tmoleX.bin).
Under Windows, Perl has to be installed in order to be able to run
geometry optimizations. We recommend to use the freely available
ActivePerl from ActiveState
(
http://www.activestate.com/Products/activeperl/).
1.5 Possible problems
Possibly a 'dir' or an 'ls' will not work due to some security
settings.
If that is the case simply type in this:
ftp> bin
ftp> get <filename>
This should always work, no matter what you are allowed to see.
If you are able to log in, but the download process does fail, please
set the mode of your ftp program to passive or active, and try again
(for the standard ftp program just type 'passive' or 'active' before
calling 'get').
After having copied the file, several things have to be done to install
Turbomole:
----------- PART 2 : Installation of Turbomole on your machine(s) -------
I) UNPACKING:
- copy the file to any directory (e.g. /local/ or to an NFS or DFS disk)
- uncompress it with gunzip
- untar it
tar -xvf turbo*.tar
this will create a directory TURBOMOLE containing several subdirectories.
II) INSTALLATION:
- Please read the README file in the TURBOMOLE directory, it contains
the installation procedure and additional important informations!
Regards,
Turbomole Support Team
--
---------------------------------------------
Turbomole Support Team
COSMOlogic GmbH&Co.KG
Burscheider Str. 515
D-51381 Leverkusen
Germany
Tel. +49-2171-363668
Fax +49-2171-731689
EMail: turbomole(a)cosmologic.de
--
Alán Aspuru-Guzik | Assistant Professor
Harvard University | Department of Chemistry and Chemical Biology
12 Oxford Street, Room M113 | Cambridge, MA 02138
(617)-384-8188 |
http://aspuru.chem.harvard.edu