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EON: Long timescale dynamics — EON: Long Timescale Dynamics

EON: Long timescale dynamics. The algorithms currently implemented are parallel replica dynamics, hyperdyamics, adaptive kinetic Monte Carlo, and basin hopping. Systems which can be modelled. Examples of systems which can be modelled using EON are shown. In each case, the important kinetics are governed by rare events. The atoms are also in solids or the gas phase so that there is a clear separation of time scales between atomic vibrations at the diffusion or catalytic events of interest.

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EON: Long timescale dynamics — EON: Long Timescale Dynamics | theochem.org Reviews
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EON: Long timescale dynamics. The algorithms currently implemented are parallel replica dynamics, hyperdyamics, adaptive kinetic Monte Carlo, and basin hopping. Systems which can be modelled. Examples of systems which can be modelled using EON are shown. In each case, the important kinetics are governed by rare events. The atoms are also in solids or the gas phase so that there is a clear separation of time scales between atomic vibrations at the diffusion or catalytic events of interest.
<META>
KEYWORDS
1 raquo; contents
2 raquo;
3 interatomic interactions
4 parallel interfaces
5 the eon team
6 samuel chill
7 rye terrell
8 matthew welborn
9 liang zhang
10 andreas pederson
CONTENT
Page content here
KEYWORDS ON
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raquo; contents,raquo;,interatomic interactions,parallel interfaces,the eon team,samuel chill,rye terrell,matthew welborn,liang zhang,andreas pederson,jean claude berthet,kristinn gudnason,ian johnson ut,saif kazim ut,raymond smith ut,jutta rogal bochum
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EON: Long timescale dynamics — EON: Long Timescale Dynamics | theochem.org Reviews

https://theochem.org

EON: Long timescale dynamics. The algorithms currently implemented are parallel replica dynamics, hyperdyamics, adaptive kinetic Monte Carlo, and basin hopping. Systems which can be modelled. Examples of systems which can be modelled using EON are shown. In each case, the important kinetics are governed by rare events. The atoms are also in solids or the gas phase so that there is a clear separation of time scales between atomic vibrations at the diffusion or catalytic events of interest.

INTERNAL PAGES

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1

Contents — EON: Long Timescale Dynamics

http://theochem.org/EON/contents.html

Adaptive kinetic Monte Carlo. Running a Parallel Replica Job. Regular Parallel Replica Job. Parallel Replica with Hyperdynamics. Monte Carlo with Absorbing Markov Chains. Accelerated Superbasin Kinetic Monte Carlo. OS, MySQL and APAHCE. EON: Long timescale dynamics. Systems which can be modelled.

2

Documentation — EON: Long Timescale Dynamics

http://theochem.org/EON/documentation.html

The EON program can run the following methods or tasks to explore the configuration space of molecular systems and to accelerate the simulation of their dynamics over long times. To run EON, a config.ini file must be generated using the options specified in the documentation. Each section header is denoted by square brackets, and is followed by the key/value pairs. For example, to set the. Section to the value. Your config.ini file would include the lines:. Main] job type = process search. Options which ...

3

Download — EON: Long Timescale Dynamics

http://theochem.org/EON/download.html

EON is released under the GNU General Public License version 3. A read-only copy of the code can be anonymously checked out of the subversion repository with the following command:. Svn co http:/ theory.cm.utexas.edu/svn/eon. If you are a developer you should checkout the code like so:. Svn co svn ssh:/ username@theory.cm.utexas.edu/svn/eon. This will fetch a copy of the latest code to a local directory named eon. For more information on subversion read its online documentation.

4

Installation — EON: Long Timescale Dynamics

http://theochem.org/EON/installation.html

Eon is divided up into two separate programs: a server and a client. The client does most of the computation (. Saddle searches, minimizations, and molecular dynamics) while the server creates the input for the client and processes its results. 24 - 2.7). Optional, for MPI communicator) mpi4py. G ( =4.0, other C compilers might work). Optional) gfortran or Intel Fortran Compiler. We recommend installing Eon to your. Folder. To download the latest snapshot to your home folder:. Tar xfvz eon-trunk.tgz $.

5

Tutorials — EON: Long Timescale Dynamics

http://theochem.org/EON/tutorials.html

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Leendertjan Karssemeijer's homepage

http://www.theochem.ru.nl/people/L.Karssemeijer/code.html

This section contains some small software utilities which may be useful for people performing adaptive kinetic Monte Carlo simulations with the EON. Software package. Although this software is mostly written specifically for the purpose of my own research, they may be easily adapted to suit other needs. If you have any questions regarding this software, don't hesititate to contact. The code here is a C implementation of the set of molecular force fields to model the interactions between H. O, CO, and CO.

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EON: Long timescale dynamics — EON: Long Timescale Dynamics

EON: Long timescale dynamics. The algorithms currently implemented are parallel replica dynamics, hyperdyamics, adaptive kinetic Monte Carlo, and basin hopping. Systems which can be modelled. Examples of systems which can be modelled using EON are shown. In each case, the important kinetics are governed by rare events. The atoms are also in solids or the gas phase so that there is a clear separation of time scales between atomic vibrations at the diffusion or catalytic events of interest.

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