[gmx-users] RDF Problem
feenstra at chem.vu.nl
Mon Dec 22 09:10:01 CET 2003
Ilya Chorny wrote:
> 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.
What cutoff(s) do you use?
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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