[gmx-users] the effect of "nexcl" on the result of g_rdf
xiaowu759 at hotmail.com
Mon Oct 12 16:06:58 CEST 2009
I have a bit puzzle about the use of nexcl. In order to calculate the intermolecular g_rdf, the tpr file obtained from a top file is provided with the option -s. So the nexcl in the top file would effect the result of g_rdf. Suppose the nexcl is 3, whether are the two atoms seperated by 3 bonds as a pair included into the calculation of the routin g_rdf? Please ensure me the truth. Thanks a lot for any reply to this post.
Chaofu Wu, Dr
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