Differences between version 131 and predecessor to the previous major change of HomePage.
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| Newer page: |
version 131 |
Last edited on 15 March 2018 20:35 |
by Emilio Martinez Nuñez |
Revert |
| Older page: |
version 1 |
Last edited on 15 March 2018 15:30 |
by The PhpWiki programming team |
Revert |
@@ -1,16 +1,77 @@
-|text=<strong>Welcome to the wiki dedicated to your project!
</strong>
-|color=#90EE90
-|bordercolor=green
+|text=<strong>Transition State Search Using Chemical Dynamics Simulations
</strong>
+|color=silver
+|bordercolor=white
-The wiki will allow you to easily create web pages to share information about your project
.
+This program discovers reaction mechanisms and solves the kinetics in an automated fashion
. TS guess structures are obtained from accelerated trajectory simulations, and minima/products from the IRC. Finally, the kinetics is solved using KMC
+====================AUTHORS==============================
+//Main developer:// \\
+Emilio Martínez-Núñez\\
+Departamento de Química Física, Facultade de Química\\
+Avda. das Ciencias s/n\\
+15782 Santiago de Compostela, SPAIN\\
+[mailto: emilio.nunez@usc.es]
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|Help
/TextFormattingRules]
.
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[SandBox
] page to experiment with Wiki pages
.
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[RecentChanges
] for
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+//With contributions from://\\
+George L. Barnes\\
+Aurelio Rodríguez\\
+Roberto Rodríguez-Fernández\\
+James J. P. Stewart\\
+Saulo A. Vázquez
+
+====================DOWNLOADS==============================
+
[Download code & tutorial
| http:
//forge
.cesga.es/frs/?group_id=77&release_id=21]\\
+
+Method described in these two publications:
[1 | http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract
]
+[2 | http://pubs
.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract]
+
+[[License
]]
+
+
+====================INSTALLATION INSTRUCTIONS==============================
+Before installing tsscds, be aware that
the program makes use of the following
+packages that need to be installed in your linux distribution:
+
+Environment Modules\\
+G09\\
+GNU parallel\\
+Python2 (with Numpy
and Scipy libraries)\\
+SQLite3\\
+Zenity3\\
+
+Note: If you do not have G09, you will not be able to use the scripts for the high-level
+calculations, but you still will be able to use the low-level ones
.
+
+Once the above packages
are installed, go to the tsscds-SOURCE-2018 folder and
+install the package:
+
+<code>cd tsscds-SOURCE-2018</code>
+
+<code>
./configure</code>
+
+This will install tsscds2018 in $HOME/tsscds-2018 by default
.
+If you want to install it in a different directory, use :
+
+<code>./configure --prefix=path_to_program</code>
+
+Finally, complete the installation:
+
+<code>make</code>
+
+<code>make install</code>
+
+For convenience, and once "Environment Modules" has been installed, you can add
+to
your .bashrc file the following line to use the tsscds module:
+
+<code>module use path_to_program/modules</code>
+
+where path_to_program is the path where you installed tsscds
(e.g.
, $HOME/tsscds-2018
)
+====================PROGRAM EXECUTION======================================
+To start using any of the scripts of the program, you have to load tsscds/2018 module:
+
+<code>module load tsscds/2018</code>
+
+Then, please follow the instructions given in the [tutorial | http://forge.cesga.es/frs/?group_id=77&release_id=21]\\
+===========================================================================
version 131
Transition State Search Using Chemical Dynamics Simulations
|
This program discovers reaction mechanisms and solves the kinetics in an automated fashion. TS guess structures are obtained from accelerated trajectory simulations, and minima/products from the IRC. Finally, the kinetics is solved using KMC
AUTHORS
Main developer:
Emilio Martínez-Núñez
Departamento de Química Física, Facultade de Química
Avda. das Ciencias s/n
15782 Santiago de Compostela, SPAIN
emilio.nunez@usc.es
With contributions from:
George L. Barnes
Aurelio Rodríguez
Roberto Rodríguez-Fernández
James J. P. Stewart
Saulo A. Vázquez
DOWNLOADS
Download code & tutorial
Method described in these two publications: 1
2
License
INSTALLATION INSTRUCTIONS
Before installing tsscds, be aware that the program makes use of the following
packages that need to be installed in your linux distribution:
Environment Modules
G09
GNU parallel
Python2 (with Numpy and Scipy libraries)
SQLite3
Zenity3
Note: If you do not have G09, you will not be able to use the scripts for the high-level
calculations, but you still will be able to use the low-level ones.
Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and
install the package:
cd tsscds-SOURCE-2018
./configure
This will install tsscds2018 in $HOME/tsscds-2018 by default.
If you want to install it in a different directory, use :
./configure --prefix=path_to_program
Finally, complete the installation:
make
make install
For convenience, and once "Environment Modules" has been installed, you can add
to your .bashrc file the following line to use the tsscds module:
module use path_to_program/modules
where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018)
PROGRAM EXECUTION
To start using any of the scripts of the program, you have to load tsscds/2018 module:
module load tsscds/2018
Then, please follow the instructions given in the tutorial
