[gmx-users] eigenvectors in eigenvec.trr file

Tsjerk Wassenaar tsjerkw at gmail.com
Wed May 9 16:51:02 CEST 2007


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, sunita at chem.iitb.ac.in <sunita at chem.iitb.ac.in> 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
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