From: flavio seixas (oivalf_nix_at_yahoo.com)
Date: Tue Sep 25 2012 - 10:16:29 CDT

Hi,

I am trying to calculate rmsd from my dcd files. The namd rmsd tcl script is working fine. Unfortunately the values appears listed in tk window and can not be copied at all.
Is possible to put the rmsd values in a file?

This is my script:

proc myrmsd { frame } {
   global ref sel all
   $all move [measure fit $sel $ref]
   puts "$frame: [measure rmsd $sel $ref]"
 }
set mol [mol addfile CALDHmT178_wb_min4.pdb type pdb waitfor all]
set all [atomselect $mol all]
set ref [atomselect $mol "name CA" frame 0]
set sel [atomselect $mol "name CA"]
bigdcd myrmsd dcd CALDHmT178_wb_eq5.dcd
bigdcd_wait