[AMBER] Number of water hits and density

From: Suhaib Shekfeh <s.shekfeh.gmail.com>
Date: Thu, 23 Oct 2014 17:01:05 +0200

In a classic paper by T. Chaetham III and P. Kollman "Molecular Dynamics
Simulations Highlight the Structural Differences among DNA : DNA , RNA :
RNA , and DNA : RNA Hybrid Duplexes" JACS 1997, they mentioned:
"For 1000 frames, the expected number of waters per grid element, assuming
bulk water density, is 4.18. " 1000 Frames corresond to 1 ns in their
calculations, as the interval was 1 ps.

Could somebody explain the physical chemistry principles that connects
number of hits in 1 ns to density. I need exact physical mathematical
derivation. you can simply to refer to a reference if it is easier. Many
thanks.


-- 
Pharmacist. Suhaib Shekfeh
Medicinal Chemistry
Institute of Pharmacy
Martin-Luther-Universit├Ąt Halle-Wittenberg
Wolfgang-Langenbeck-Str. 4
06120 Halle (Saale), Germany
Tel:    0049 345 55 25 043
Fax:   0049 345 55 27 355
Local Time : GMT + 1
http://pc.pharmazie.uni-halle.de/medchem/mitarbeiter/shekfeh/
LinkedIn : http://www.linkedin.com/pub/suhaib-shekfeh/b/65a/255
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Received on Thu Oct 23 2014 - 08:30:02 PDT
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