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doku:software [2022/06/23 13:35] – added amber msiegel | doku:software [2023/02/17 18:10] – msiegel | ||
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====== Currently installed software ====== | ====== Currently installed software ====== | ||
- | < | + | In order to use one of the following applications: |
- | In order to use one of the following applications, | + | |
- | * < | + | |
- | the user has to be < | + | |
- | Please, __**[[doku:contact|contact]]**__ us for adding you to the user group. | + | |
- | ==== VSC-3 ==== | + | * Gaussian |
+ | * VASP | ||
+ | * Wien2k | ||
- | In order to set environment variables needed for a specific application, | + | the user has to be **member** of the respective user group. |
- | < | + | Please, [[doku: |
- | [username@l34 ~]$ module avail # lists the **available** Application-Software, | + | |
- | # Compilers, Parallel-Environment, | + | |
- | [username@l34 ~]$ module list # shows currently loaded package of your session | + | |
- | [username@l34 ~]$ module unload <xyz> # unload a particular package <xyz> from your session | + | |
- | [username@l34 ~]$ module load < | + | |
- | </ | + | |
- | + | ||
- | == Note: == | + | |
- | - **< | ||
- | - a list of '' | ||
- | When all required/ | ||
- | |||
- | ==== Documentation ==== | ||
Documentation of the following software is available (list incomplete): | Documentation of the following software is available (list incomplete): | ||
- | + | | |
- | + | * [[doku:AMBER]] | |
- | | + | * [[doku: |
- | *[[doku:amber]] | + | * [[doku: |
- | *[[doku:antares|ANTARES]] | + | * [[doku: |
- | *[[doku: | + | * [[doku: |
- | *[[doku: | + | * [[doku: |
- | *[[doku: | + | * [[doku: |
- | *[[doku:desmond|desmond]] | + | * [[doku: |
- | *[[doku:flash| | + | * [[fft|fft libraries]] |
- | *[[fft|fft libraries]] | + | |
* [[http:// | * [[http:// | ||
* [[http:// | * [[http:// | ||
- | *[[doku:gaussian09|Gaussian09]] | + | * [[doku: |
* [[http:// | * [[http:// | ||
- | * [[doku:gromacs|GROMACS]] | + | * [[doku: |
+ | * [[doku: | ||
* [[http:// | * [[http:// | ||
- | *[[doku: | + | * [[doku: |
* [[http:// | * [[http:// | ||
- | *[[doku: | + | * [[doku: |
- | * [[mpi-helium|MPI-Helium]] | + | * [[MPI-Helium]] |
- | *[[doku:nag|NAG]] | + | * [[doku: |
- | *[[nwchem-vsc2|NWChem]] | + | * [[nwchem-vsc2|NWChem]] |
* [[http:// | * [[http:// | ||
- | *[[doku: | + | * [[doku: |
- | *[[doku: | + | * [[doku: |
* [[http:// | * [[http:// | ||
- | *[[doku: | + | * [[doku: |
- | *[[doku:stacks|STACKS]] | + | * [[doku: |
* [[http:// | * [[http:// | ||
- | *[[doku:telemac|Telemac]] | + | * [[doku: |
- | * [[doku:vasp|VASP]] | + | * [[doku:molecular_dynamics|VASP]] |
- | * [[wien2k|WIEN2k]] | + | * [[WIEN2k]] |
* [[wrf|WRFV3]] | * [[wrf|WRFV3]] | ||