Hi Sunita,
Didn't you have a t=-1 for the reference structure? At least I think
that the reference structure will account for the additional vector.
Cheers,
Tsjerk
On 5/9/07, [EMAIL PROTECTED] <[EMAIL PROTECTED]> wrote:
Dear Users,
Covarience analysis is performed on Calpha atoms of the peptide
simulation. g_covar writes eigenvectors to a trajectory file
(eigenvec.trr).I converted this file into readable format by using
gmxdump.It gives the eigenvectors with eigenvector number as timestamp.
t=0 corresponds to average structure as mentioned in the manual and the
remaining timestamps t=1...3N refer to the eigenvectors 1 to 3N. But
insteat of 3N number of timestamps I am getting 3N+1 eigenvectors from the
file eigenvec.trr.
What exactly (3N+1)th timestamp of the file eigenvec.trr refers?
Thanks in advance.
Regards,
Sunita Patel
Department of Chemistry
Indian Institute of Technology Bombay
Powai, Mumbai - 40076
INDIA
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--
Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623
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