[gmx-users] RDF Problem

Ilya Chorny ichorny at maxwell.compbio.ucsf.edu
Thu Dec 18 01:57:01 CET 2003


I'm have a problem with an RDF I am calculating.
I have a neutral solute with a c12 value of 2.38e5 and c6 =0.0
In SPC. I calculate the RDF but the RDF peaks at
.75nm yet the Boltzman weighted prob at .75 nm is near zero.
The c12 for water is 2.63*10^-6. The geometricaly combined c12 is
.791.  The contact radius which is defined as the distance at which the 
potential equals kT is .9nm. Any ideas about why I might be getting such
strange results. The box size is 3.57 nm^3 w/ 1400 H2O molecules.



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