VMD-L Mailing List

From: Irene Newhouse (einew_at_hotmail.com)
Date: Wed Feb 10 2010 - 16:35:17 CST

When I run an ILS I've set up using VMD, an early message I get asks if I've forgotten to set up PBC because certain coordinates are 0. However, looking carefully at all the options for generating the command file for an ILS run, I can't figure out how to alter that. However, the run continues beyond that. What I don't know is if the results will be meaningful - a run hasn't completed yet. I've just pared down a dcd file to finish in a couple of days on my best available linux box... Am I missing something? I loaded a pdb, a psf & a dcd file into VMD for the ils tcl run script creation.

 

Thanks!

Irene Newhouse
                                               
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