VMD-L Mailing List

From: Liu, Zhanwu (LiuxZx_at_anes.upmc.edu)
Date: Wed Oct 02 2002 - 09:54:38 CDT

Dear VMD-L,

I need to plot hydrogen-bond number during the simulation, it seems like two
methods could
be used, measure and label, but neither one works.

For measure command, when I chose NE1 (indole nitrogen of TRP residue) as
donor,
I could not get any H-bond around it, even I use radicuously hugh cutoff and
angle.
I doubt the HE1 hydrogen bonded to NE1 was not recognized as hydrogen.

For label command, I found even I can label the angles in the tcl script, I
have no
way to get the angle value.

Any suggestion are appreciated!

Zhanwu Liu

------------------------------
Zhanwu Liu, Ph.D.
Department of Anesthesiology
University of Pittsburgh