[gmx-users] eigenvectors in eigenvec.trr file
tsjerkw at gmail.com
Wed May 9 16:51:02 CEST 2007
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.
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.
> Sunita Patel
> Department of Chemistry
> Indian Institute of Technology Bombay
> Powai, Mumbai - 40076
> gmx-users mailing list gmx-users at gromacs.org
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
3584 CH Utrecht
More information about the gromacs.org_gmx-users