View source for DL POLY

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= General =

DL_POLY is a general purpose classical molecular dynamics (MD) simulation software developed at Daresbury Laboratory by I.T. Todorov and W. Smith.

Currently, only one version of the DL_POLY software is available under an STFC licence, DL_POLY_4, and with support provisioned to the UK's academia only. The former DL_POLY_2 version (authored by W. Smith, T.R. Forester and I.T. Todorov) is now transformed into [http://www.ccp5.ac.uk/DL_POLY_C/ DL_POLY_Classic] and available as open source under the [https://opensource.org/licenses/bsd-license.php BSD] at [http://ccpforge.cse.rl.ac.uk/gf/project/dl_poly_classic/ CCPForge].

DL_POLY_4 general design provides scalable performance from a single processor workstation to a high performance parallel computer. It is supplied in source form under licence and can be compiled as a serial application code, using only a Fortran90 compiler, or as a parallel application code, provided an MPI2 instrumentation is available on the parallel machine.  DL_POLY_4 offers fully parallel I/O as well as a netCDF alternative (HDF5 library dependence) to the default ASCII trajectory file.

= License limitations =

To get access to DL_POLY on Compute Canada clusters, users need first to register at http://www.scd.stfc.ac.uk/SCD/40526.aspx and send proof of registration by forwarding the confirmation email to [[Technical_support | support]]. 

The confirmation email should include:<br />

::Dear xxxx,<br />
::You have registered for a free copy of the DL_POLY_4 program and thus<br />
::accepted the terms and conditions of the DL_POLY_4 ACADEMIC LICENCE!<br />
::You have provided the following details at registration:<br />
::Department: xxx<br />
::Institution: xxx<br />
::Address: xxx<br />
::Town/City: xxx<br />
::Post Code: xxx<br />
::Country: xxx<br />
::Science Domain: xxx<br />

= Modules =
To see which versions of DL_POLY are installed on Compute Canada systems, run <code>module spider dl_poly4</code>. See [[Using modules]] for more about <code>module</code> subcommands.

On of the options to load the module is: 

<code>module load nixpkgs/16.09  intel/2018.3  openmpi/3.1.2 dl_poly4/4.08</code>

'''Note:''' The Java GUI interface is not supported in this module.

= Getting started =

= Scripts and examples =

= Related software =