VMD-L Mailing List

From: Gustavo Seabra (gustavo.seabra_at_gmail.com)
Date: Wed May 03 2006 - 11:55:25 CDT

Hi all,

A friend of mine is trying to use VMD to calculate the RMS of hundreds
of thousands of structures. The structures are in pdb files, where the
first structure is the reference, followed by a alrge,large,large
number of structures.

She can do it using a VMD script, but VMD is rendering every one of
the structures, so it takes several hours (>8h!!) per file.

We were wondering if there is a way to do this without rendering every
frame.All she's interested is in the RMSD values, in a table. Maybe
some command line tool? 

--
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Gustavo Seabra                                    Postdoctoral Associate
Quantum Theory Project                             University of Florida
Registered Linux user number 381680
Say NO! to software patents: http://www.nosoftwarepatents.com
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If at first you don't succeed...
                              ...skydiving is not for you.