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
c/ Américo Vespucio, s/n
ISLA DE LA CARTUJA
41092 Sevilla
ESPAÑA
Fax: (0034) 954 46 05 65
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Received on Mon Mar 29 2004 - 14:53:00 PST
