[gmx-users] RDF of water
jalemkul at vt.edu
Wed Jul 31 17:16:38 CEST 2013
On 7/31/13 10:49 AM, George Patargias wrote:
> I am trying to calculate the RDF of water with water for a 10 ns MD of
> pure SPC water simulation (3x3x3 nm box). I run g_rdf with the default
> -rdf option (atom).
> The problem is that the integration of the RDF curve up to the first
> minimum yields a zero value which is obviously not right
> Do you have any suggestions about this? Should I run g_rdf in a different
Impossible to tell without seeing the RDF itself. If it doesn't look like
Figure 8.3 in the manual, then you've got a problem either with the simulation
itself or the way the RDF was calculated. If it does, then you've got a problem
with how you're integrating the curve.
Justin A. Lemkul, Ph.D.
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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