VMD-L Mailing List

From: Steven Neumann (s.neumann08_at_gmail.com)
Date: Mon Jan 07 2013 - 05:49:58 CST

Dear Vmd Users,

I am new to tcl scripting. My dcd file is about 50 GB - 100 000
frames. I want to write a tcl script to calculate radius of gyration
of given frames and run it as a job.
For example Script tcl

mol load pdb Protein.pdb
mol addfile Protein.prmtop
mol addfile Run.dcd type dcd waitfor all

1. How can I load just sepicified frmaes from dcd e.g. from 1000 to
10000 to save computation time?

measure rgyr [atomselect "protein"]

2. How will see the output? I mean how to save it to a given file?

Thank you,

Steven