JUSTUS2/Software/ADF: Difference between revisions
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| Links |
| Links |
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| [https://www.scm.com/ ADF Homepage] and [https://www.scm.com/product/ product specific documentation pages] |
| [https://www.scm.com/ ADF Homepage] and [https://www.scm.com/product/ product specific documentation pages] |
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| Graphical Interface |
| Graphical Interface |
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= Description = |
= Description = |
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The [https://www.scm.com/adf-modeling-suite/ ADF Modeling Suite] |
The [https://www.scm.com/adf-modeling-suite/ ADF Modeling Suite] by [https://www.scm.com/ SCM] (Software for Chemistry & Materials) is a collection of programs for modeling chemical and physical properties of molecules and solids. The suite consists of the following components: |
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is a collection of programs for modelling and visualizing chemical and physical properties of molecules and solids. The suite consists of the following programs: |
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* With help of the graphical user interface '''adfinput''' one can construct molecules, solids and slabs. All kinds of calculational parameters like functionals, basis sets, convergence parameters can be defined as well. The calculation and its parameters can be saved as a ''run''-file which is suitable for inclusion in our queueing system scripts. For details see the [https://www.scm.com/doc/Tutorials/Introduction/Introduction.html Tutorials] of SCM. |
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* '''adfjobs''' can used for interactive job control. This is intended only for short test jobs running in background for some minutes. For longer jobs one should save the job as ''run''-file which can be called from within a queueing system script. For details see the [https://www.scm.com/doc/Tutorials/Introduction/Introduction.html Tutorials] of SCM. |
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* [https://www.scm.com/product/adf/ '''adf'''] is a powerful molecular DFT (density functional theory) code applicable in many areas of chemistry and materials science. One strength of ADF is in the field of inorganic chemistry. |
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* [https://www.scm.com/product/band_periodicdft/ '''band'''] is a DFT code for periodic systems using local slater type orbital basis sets. |
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* [https://www.scm.com/product/dftb/ '''dftb'''] provides fast approximate methods for studying large molecules and large periodic systems. |
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* [https://www.scm.com/product/reaxff/ '''reaxff'''] is a bond order based force field program for studying reaction dynamics in large complex systems. |
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* The [https://www.scm.com/product/cosmo-rs/ '''COSMO-RS'''] method allows to predict thermodynamic properties of solutions and mixtures (LogP, VLE, pKa, ...) based on quantum mechanical data from ADF. |
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= Versions and Availability = |
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A list of versions currently available on the bwForCluster Chemistry can be obtained from the [https://cis-hpc.uni-konstanz.de/prod.cis/Justus/chem/adf Cluster Information System (CIS)]: |
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{{#widget:Iframe |
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|url=https://cis-hpc.uni-konstanz.de/prod.cis/Justus/chem/adf |
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|width=99% |
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|height=120 |
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|border=0 |
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}} |
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On the command line of a particular bwHPC cluster a list of all available versions is displayed by command |
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<pre> |
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$ module avail chem/adf |
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</pre> |
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Revision as of 12:21, 12 January 2017
| Description | Content |
|---|---|
| module load | chem/adf |
| Availability | BwForCluster_Chemistry |
| License | Commercial - see SCM License Terms |
| Citing | Required citations as well as module specific citations |
| Links | ADF Homepage and product specific documentation pages |
| Graphical Interface | ADF GUI |
| User forum | ADF Discussion List |
Description
The ADF Modeling Suite by SCM (Software for Chemistry & Materials) is a collection of programs for modeling chemical and physical properties of molecules and solids. The suite consists of the following components:
- With help of the graphical user interface adfinput one can construct molecules, solids and slabs. All kinds of calculational parameters like functionals, basis sets, convergence parameters can be defined as well. The calculation and its parameters can be saved as a run-file which is suitable for inclusion in our queueing system scripts. For details see the Tutorials of SCM.
- adfjobs can used for interactive job control. This is intended only for short test jobs running in background for some minutes. For longer jobs one should save the job as run-file which can be called from within a queueing system script. For details see the Tutorials of SCM.
- adf is a powerful molecular DFT (density functional theory) code applicable in many areas of chemistry and materials science. One strength of ADF is in the field of inorganic chemistry.
- band is a DFT code for periodic systems using local slater type orbital basis sets.
- dftb provides fast approximate methods for studying large molecules and large periodic systems.
- reaxff is a bond order based force field program for studying reaction dynamics in large complex systems.
- The COSMO-RS method allows to predict thermodynamic properties of solutions and mixtures (LogP, VLE, pKa, ...) based on quantum mechanical data from ADF.
Versions and Availability
A list of versions currently available on the bwForCluster Chemistry can be obtained from the Cluster Information System (CIS): {{#widget:Iframe |url=https://cis-hpc.uni-konstanz.de/prod.cis/Justus/chem/adf |width=99% |height=120 |border=0 }} On the command line of a particular bwHPC cluster a list of all available versions is displayed by command
$ module avail chem/adf