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 10 September 2010

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Frequently Asked Questions

  1. How do I obtain a copy of DL_POLY?

  2. Why Register?

  3. How can I choose the Ewald sum parameters?

  4. DL_POLY and dihedral 1-4 interactions

  5. Alternative source of DL_POLY documentation

  6. A warning about the DL_POLY SDK GUI (OBSOLETE)

  7. Units for the DL_POLY External Field option.

  8. DL_POLY and Windows PCs.

  9. How should I choose between DL_POLY_2 and DL_POLY_3?

  10. Why doesn't DL_POLY calculate the total energy of each atom?

  11. How does the DL_POLY atom exclusion list work in shell model simulations?

  12. Making DL_POLY Movies (1)

  13. How do I cite DL_POLY in publications?

  14. How do I use DL_POLY on a Mac Computer? (E.A. Muller.)

  15. Why is the Coulombic energy decomposition sometimes wrong when using the Ewald method?

 
For more information about the work of the Computational Chemistry Group please contact Paul Sherwood p.sherwood@dl.ac.uk or Bill Smith w.smith@dl.ac.uk

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 Quick links
 
Software:
GAMESS-UK
DL_POLY
DL_MESO
DL_MULTI
DMAREL

ChemShell

CHARMM
/GAMESS-UK

The CCP1 GUI

DL-FIND

 
Collaborations:
CCP1
CCP5
Modelling Superoxide Dismutases
Crystal Polymorph Prediction
Modelling powders
Diffusion at Grain Boundaries
QUASI
 
Reports:
SESP
 
People:
Paul Sherwoood
Bill Smith
Laurence Ellison
John Purton
C.W. Yong
Michael Seaton
Tom Keal
Rick Anderson
Sebastian Metz