AMBER Archive (2004)

Subject: AMBER: radial distribution

From: franck (franck.chevalier_at_iiq.csic.es)
Date: Mon Mar 29 2004 - 07:20:48 CST

Good afternoon,

I have calculated the radial distribution of the solute oxygens with respect to the water oxygens using ptraj. I got the two files called file_volume.xmgr and file_standard.xmgr. Each is composed of three columns: the distance between oxygens atoms column, the g(r) column and a third one. Could you tell me what is it for ?
 I would like to determine the numbers of water molecule around my solute, so I have to integrate the g(r) function (2nd column) between the distances of interest. Could I sum directly the values from the g(r) column ?

Thanks for your help,

Best regards,

Chevalier Franck

              IIQ-CICIC
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