Empirical Potential Structure Refinement
 

Why EPSRWater first and second solvation shell, as retrieved fro EPSR simulations

It is well known however that whereas there are many computer simulations of a wide range of liquids available in the literature using many different intermolecular potentials, it is extremely unusual for those simulations to reproduce g(r) quantitatively (...).

(A K Soper 1998 J. Mol. Liq.)    

Find references about the development of EPSR...

What is EPSR

EPSR is a computational technique addressing the problem of calculating a three-dimensional structure exploiting the information contained in diffraction data.

EPSR iterates a direct Monte Carlo simulation of a molecular system, correcting the pair interaction potential between molecules at each stage of the iteration by comparison with the diffraction data sets.

Download EPSR

After the EPSR workshop on the 9th April 2009 there is an official new release. Nothing changes in the file format, so it's perfectly compatible with your old EPSR17 simulation (just change the start up files) See manual and worked examples for instructions or contact us. 

 

Release notes: you'll love the new plot routine (option 3).

  • EPSR18 (zip, 24Mb)

  • Manual (pdf or docx)

  • Worked examples folders (NEW!) (zip, 12Mb)

  • Worked examples hand-out (pdf)
 

 

Introductory material

  • Data reduction for EPSR (pdf from ppt, 178kb)
  • EPSR basic tutorial (pdf from ppt, 1.9Mb)
  • EPSR tutorial for structure visualisation (pdf from ppt, 2.3Mb)

 
EPSR Workshops

It consists of a series of introductory lectures describing the routines and of some tutorial sessions where participants are taken through the various stages of performing a structure refinement on some test data.

The next Empirical Potential Structure Refinement (EPSR) Workshop will be held in 2008.

Check our website for updates!

Read about previous workshops here.
 
 
 

Last updated on 30 Jun 2009 by silvia.imberti (at) stfc.ac.uk