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DL POLY: Difference between revisions
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= General = | = General = <!--T:1--> | ||
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* Project web site: [https://www.scd.stfc.ac.uk/Pages/DL_POLY.aspx DL_POLY4] | * Project web site: [https://www.scd.stfc.ac.uk/Pages/DL_POLY.aspx DL_POLY4] | ||
* Documentation: [ftp://ftp.dl.ac.uk/ccp5/DL_POLY/DL_POLY_4.0/DOCUMENTS/USRMAN4.pdf PDF manual]. | * Documentation: [ftp://ftp.dl.ac.uk/ccp5/DL_POLY/DL_POLY_4.0/DOCUMENTS/USRMAN4.pdf PDF manual]. | ||
* [https://www.jiscmail.ac.uk/cgi-bin/webadmin?A0=DLPOLY Mailing list.] | * [https://www.jiscmail.ac.uk/cgi-bin/webadmin?A0=DLPOLY Mailing list.] | ||
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DL_POLY is a general purpose classical molecular dynamics (MD) simulation software. It provides scalable performance from a single processor workstation to a high performance parallel computer. DL_POLY_4 offers fully parallel I/O as well as a netCDF alternative to the default ASCII trajectory file. | DL_POLY is a general purpose classical molecular dynamics (MD) simulation software. It provides scalable performance from a single processor workstation to a high performance parallel computer. DL_POLY_4 offers fully parallel I/O as well as a netCDF alternative to the default ASCII trajectory file. | ||
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For more on the capabilities, design, and history of DL_POLY, please see the [https://www.scd.stfc.ac.uk/Pages/DL_POLY.aspx project's web site]. | For more on the capabilities, design, and history of DL_POLY, please see the [https://www.scd.stfc.ac.uk/Pages/DL_POLY.aspx project's web site]. | ||
= License limitations = | = License limitations = <!--T:5--> | ||
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To get access to DL_POLY on Compute Canada 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: | To get access to DL_POLY on Compute Canada 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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::Dear xxxx,<br /> | ::Dear xxxx,<br /> | ||
::You have registered for a free copy of the DL_POLY_4 program and thus<br /> | ::You have registered for a free copy of the DL_POLY_4 program and thus<br /> | ||
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::...<br /> | ::...<br /> | ||
= Modules = | = Modules = <!--T:8--> | ||
To see which versions of DL_POLY are installed on Compute Canada systems, run <code>module spider dl_poly</code>. See [[Using modules]] for more about <code>module</code> subcommands. | To see which versions of DL_POLY are installed on Compute Canada systems, run <code>module spider dl_poly</code>. See [[Using modules]] for more about <code>module</code> subcommands. | ||
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One of the options to load the module is: | One of the options to load the module is: | ||
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<code>module load nixpkgs/16.09 intel/2018.3 openmpi/3.1.2 dl_poly4/4.08</code> | <code>module load nixpkgs/16.09 intel/2018.3 openmpi/3.1.2 dl_poly4/4.08</code> | ||
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We do not currently provide a module for the Java GUI interface. | We do not currently provide a module for the Java GUI interface. | ||
= Getting started = | = Getting started = <!--T:12--> | ||
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* [ftp://ftp.dl.ac.uk/ccp5/DL_POLY/DL_POLY_4.0/TUTORIAL/ DL_POLY Tutorial and Exercises] | * [ftp://ftp.dl.ac.uk/ccp5/DL_POLY/DL_POLY_4.0/TUTORIAL/ DL_POLY Tutorial and Exercises] | ||
* [ftp://ftp.dl.ac.uk/ccp5/DL_POLY/DL_POLY_4.0/DATA/ DL_POLY4 examples] | * [ftp://ftp.dl.ac.uk/ccp5/DL_POLY/DL_POLY_4.0/DATA/ DL_POLY4 examples] | ||
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* [https://www.scd.stfc.ac.uk/Pages/DL_POLY-Useful-Resources.aspx Useful Resources for DL_POLY Users] | * [https://www.scd.stfc.ac.uk/Pages/DL_POLY-Useful-Resources.aspx Useful Resources for DL_POLY Users] | ||
= Scripts and examples = | = Scripts and examples = <!--T:14--> | ||
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The input files shown below (CONTROL and FIELD) were take 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]. | The input files shown below (CONTROL and FIELD) were take 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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To start a simulation, one must have at least three files: | To start a simulation, one must have at least three files: | ||
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* '''CONFIG''': simulation box (atomic coordinates). | * '''CONFIG''': simulation box (atomic coordinates). | ||
* '''FIELD''': force field parameters. | * '''FIELD''': force field parameters. | ||
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= Related software = | = Related software = <!--T:18--> | ||
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* [[VMD]] | * [[VMD]] | ||
* [[LAMMPS]] | * [[LAMMPS]] | ||
</translate> | </translate> | ||