[gmx-users] RDF of water

George Patargias gpat at bioacademy.gr
Wed Jul 31 16:49:26 CEST 2013


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

Thanks in advance.

Dr. George Patargias
Postdoctoral Researcher
Biomedical Research Foundation
Academy of Athens
4, Soranou Ephessiou
115 27

Office: +302106597568

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