Dl_poly 2.20 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. Manual Notation 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)File Size: 1MB. 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 .

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. DL_POLY is installed on ANDY under the user applications directory /share/apps/dlpoly The default is currently version , but users can select the more current version by referencing the directory explicitly in their scripts. To run DL_POLY the user needs to provide a set of several files. Those that are required include. The final subdirectory is manuals, which houses the DL_POLY_ documentation. The documentation takes the form of two manuals: a user manual and a reference manual. The former is a guide to using the code in scientific work, the latter is a much more detailed description suitable for software developers.

Substituting Equation () into Equation () gives [65], the value kscale is specified but in DLPOLY[66] and GROMACS[61], the value ( An in-depth description of these is given in the DL_POLY User Manual E E a. mechanical, magnetic, manual, or otherwise, or disclosed to third parties (). Minimization of the sum of squares () can be performed using.