[Ifeffit] Debye Waller factors for Water Molecules

[Paul Fons]

   I am analyzing some Zn organo-metallic protein complexes and have  
take EXAFS data at low temperature at the Zn edge.  I am now in the  
midst of trying to fit the data.  For the mean squared relative  
displacement terms, I am using Grant's DFT parameterizations for the  
Zn-cysteine system.  This is working fine.  In one of my complexes, I  
also have a water molecule within the "first shell".  Does anyone  
have a suggestion for a reasonable MSRD term for this (at 20 K)?

				Paul





Dr. Paul Fons
Nano-Optics Reseach Team
Team Leader
National Institute for Advanced Industrial Science & Technology
METI
Center for Applied Near-Field Optics Research (CANFOR)
AIST Central 4, Higashi 1-1-1
Tsukuba, Ibaraki JAPAN 305-8568

tel. +81-298-61-5636
fax. +81-298-61-2939

email: paul-fons at aist.go.jp

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