rankinb at purdue.edu
Tue Jun 5 15:02:22 CEST 2012
I am interested in pulling out the trajectories (x,y,z coordinates) of water
molecules within a certain distance of my solute molecule. I have tried
using g_select, but that will only give me the atom numbers and not the
trajectories. I can create an index file using this command but
unfortunately each time frame is set as a different group.
Is there a way to get the trajectories at all frames of only the water
molecules within a specified distance of a solute molecule?
Thank you very much,
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