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DL POLY: Difference between revisions
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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 | 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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* [ftp://ftp.dl.ac.uk/ccp5/DL_POLY/DL_POLY_4.0/TUTORIAL/ DL_POLY | * [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] | ||
* [https://www.scd.stfc.ac.uk/Pages/DL_POLY-FAQs.aspx DL_POLY | * [https://www.scd.stfc.ac.uk/Pages/DL_POLY-FAQs.aspx DL_POLY FAQ] | ||
* [https://www.scd.stfc.ac.uk/Pages/DL_Software-Code-of-Conduct.aspx DL_Software User Community] | * [https://www.scd.stfc.ac.uk/Pages/DL_Software-Code-of-Conduct.aspx DL_Software User Community] | ||
* [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] | ||
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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). | ||