Dl_poly user manual

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. 3. macros - indicates a macro (flle of unix commands) 4. directive - indicates directives or keywords 5. variables - indicates named variables and parameters 6. In the DL POLY Classic User Manual specific fonts are used to convey specific meanings: 1. directories - itallic font indicate unix file directories 2. routines - small capitals indicate subroutines, functions and programs. 3. macros - sloped text indicates a macro (file of unix commands) 4. directive - bold text indicates directives or keywordsFile Size: 1MB. In the DL_POLY Manual and Reference Manual specific fonts are used to convey specific meanings: directories- indicates unix file directories ROUTINES- indicates subroutines, functions and programs. macros- indicates a macro (file of unix commands) directive- indicates directives or keywords variables- indicates named variables and parameters.

THE DL POLY 4 USER MANUAL I.T. Todorov W. Smith STFC Daresbury Laboratory Daresbury, Warrington WA4 4AD Cheshire, England, United Kingdom Version { September c STFC Preface ABOUT DL POLY 4 DL POLY 4 is a general purpose parallel molecular dynamics simulation package developed at Daresbury. 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. Performing a DL-POLY simulation requires at least three input data files, which must be provided in the working directory (Chapter 9, DL_POLY user manual). CONTROL file indicating the simulation conditions, amount of data to gather, run duration. CONFIG file containing atom positions, velocities and forces.

THE DL-POLY-4 USER MANUAL. THE DL POLY 4 USER MANUAL. I.T. Todorov W. Smith STFC Daresbury Laboratory Daresbury, Warrington WA4 4AD Cheshire, England, United Kingdom Version – September ©STFC Preface ABOUT DL POLY 4 DL POLY 4 is a general purpose parallel molecular dynamics simulation package developed at Daresbury Laboratory by I.T. Todorov W. Smith. THE DL POLY 4 USER MANUAL I.T. Todorov W. Smith STFC Daresbury Laboratory Daresbury, Warrington WA4 4AD Cheshire, England, United Kingdom Version , June DL_POLY is a parallel molecular dynamics simulation package developed at Daresbury Laboratory by W. Smith and T.R. Forester under the auspices of the Engineering and Physical Sciences Research Council (EPSRC) for the EPSRC's Collaborative Computational Project for the Computer Simulation of Condensed Phases (CCP5) and the Advanced Research Computing Group (ARCG) at Daresbury Laboratory.