VMD-L Mailing List

From: Vlad Cojocaru (Vlad.Cojocaru_at_eml-r.villa-bosch.de)
Date: Wed Oct 18 2006 - 12:35:14 CDT

Dear vmd users,

I am trying to retrieve the center of mass of a residue during a
trajectory. However, the script below will give me only the CoM for the
last frame. Is there a way to modify this script such as to retrieve the
CoM for each frame?

Thanks

Best
vlad

set numframes [molinfo 0 get numframes]
for {set frame 0} {${frame} < ${numframes}} {incr frame} {
   set ref [atomselect 0 "resid ${resid_ref}" frame ${frame}]
   set com_ref [measure center ${ref} weight mass]
} 

-- 
Dr. Vlad Cojocaru
EML Research gGmbH
Molecular and Cellular Modeling Group
Schloss-Wolfsbrunnenweg 33
69118 Heidelberg, Germany
Phone: +49-6221-533266
Fax: +49-6221-533298
e-mail: Vlad.Cojocaru_at_eml-r.villa-bosch.de
http://projects.villa-bosch.de/mcm/people/cojocaru/