Dl_poly manual 2.20

In the DL POLY manuals speciflc fonts are used to convey speciflc meanings: 1. directories - indicates unix flle directories 2. routines - indicates subroutines, functions and programs. DL POLY [1] is a package of subroutines, programs and data flles, designed to facilitate molecular. DL_POLY_2 was designed for simulations of up to 30, atoms and on parallel computers using up to processors. DL_POLY_3 was designed for simulations of order , to 1,, atoms running on up to processors. DL_POLY_3 does not handle rigid body molecules. DL_POLY_Classic is a general purpose (parallel and serial) molecular dynamics simulation package derived from the package formerly known as DL_POLY_2 (Version 20) which was originally written by W. Smith and T.R. Forester at Daresbury Laboratory to s. Read more. A group is a collection of several projects.

A description of the complementary DL_POLY GUI and its functionality may be obtained from the DL_POLY_4 GUI Manual (PDF) (PDF - link opens in a new window). DL_POLY_4 is supplied to individuals under an academic licence, which is free of cost to academic scientists pursuing scientific research of a non-commercial nature. Manual Notation In the DL POLY manuals specific fonts are used to convey specific meanings: 1. directories - indicates UNIX file directories 2. routines - indicates subroutines, functions and programs 3. macros - indicates a macro (file of UNIX commands) 4. directive - indicates directives or keywords. DL_POLY_2 was designed for simulations of up to 30, atoms and on parallel computers using up to processors. DL_POLY_3 was designed for simulations of order , to 1,, atoms running on up to processors. DL_POLY_3 does not handle rigid body molecules.

MD simulations were performed with DL_POLY program developed at [38] W. Smith, T.R. Foreste, I.T. Todorov, The DL POLY 2 user manual, (). PLUMED User's Guide Bugs have been fixed and the manual has been improved thanks to the cp $plumedir/patches/plumedpatch dlpoly sh. production to be between and million tons a year worldwide. An in-depth description of these is given in the DL_POLY User Manual.