On 7/31/13 10:49 AM, George Patargias wrote:
Hello
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
way?
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
--
==================================================
Justin A. Lemkul, Ph.D.
Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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