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DL POLY: Difference between revisions
→Scripts and examples
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= Scripts and examples = | = Scripts and examples = | ||
The input files (CONTROL and FIELD) were take from the 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]. | |||
To start a simulation, one need to have at least 3 files: | |||
* '''CONFIG''': simulation box (atomic coordinates). | |||
* '''FIELD''': force field parameters. | |||
* '''CONTROL''': simulation parameters (time step, number of MD steps, simulation ensemble, ...etc). | |||
<tabs> | <tabs> | ||