From: Grace Shen (Lingling.Shen_at_bnpi.com)
Date: Fri Nov 04 2005 - 15:01:51 CST
I am trying to run SMD for my ligand-protein complex. The purpose of the
simulation is to drag the ligand out of the complex.
I can see the direction I want to pull the ligand visually. But I do not
know how to use the VMD to get the exact pulling vector direction. The start
point of the vector is fixed as the center of mass of the ligand. The end
point is the carven in the receptor.
Thanks for help,
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