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DL POLY: Difference between revisions
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= General = | = 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 = | = License limitations = | ||