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DL POLY: Difference between revisions
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To get access to DL_POLY on | To get access to DL_POLY on our clusters, register at http://www.scd.stfc.ac.uk/SCD/40526.aspx. Forward the confirmation email to [[Technical_support | support]] as proof of your registration. The confirmation email typically begins: | ||
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= Modules = <!--T:8--> | = Modules = <!--T:8--> | ||
To see which versions of DL_POLY are installed on | To see which versions of DL_POLY are installed on our systems, run <code>module spider dl_poly</code>. See [[Using modules]] for more about <code>module</code> subcommands. | ||
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The input files shown below (CONTROL and FIELD) were | The input files shown below (CONTROL and FIELD) were taken from example TEST01 that can be downloaded from the page of [ftp://ftp.dl.ac.uk/ccp5/DL_POLY/DL_POLY_4.0/DATA/ DL_POLY examples]. | ||
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* '''CONFIG''': simulation box (atomic coordinates) | * '''CONFIG''': simulation box (atomic coordinates) | ||
* '''FIELD''': force field parameters | * '''FIELD''': force field parameters | ||
* '''CONTROL''': simulation parameters (time step, number of MD steps, simulation ensemble, ...etc) | * '''CONTROL''': simulation parameters (time step, number of MD steps, simulation ensemble, ...etc.) | ||
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