[gmx-users] Re: eigenvectors in readable format

[Tsjerk Wassenaar]

Hi Rama,

You can convert the .trr file to readable .gro/.g96 with trjconv.
Frames with positive times will correspond to eigenvectors; the time
indicates the eigenvector index. Make sure not to use any options like
pbc/fitting :p

Cheers,

Tsjerk

On Sat, Oct 16, 2010 at 7:00 AM, Ramachandran G <gtrama at gmail.com> wrote:
> Hi,
> Can anyone help to get the eigen vector in ascii format. I have with me the
> trajectory file 'eigenvec.trr'.
>
> On using g_covar_d, i got the the ascii format file 'covar.dat'  and it has
> covariance matrix of 3(NxN) number. But i am not interested in that.
>
> I am interested in getting the ascii(readable) format of eigenvector and
> hessian.mtx .
> Your help is highly appreciated. Thank you.
>
> with regards,
> Rama
>
> On Fri, Oct 15, 2010 at 2:29 PM, Ramachandran G <gtrama at gmail.com> wrote:
>>
>> Hi gmx users:
>>     I did normal mode analysis and got the hessian.mtx . Using the command
>> g_nmeig_d on the hessian.mtx
>> i got the eigenfreq.xvg, eigenval.xvg, eigenvec.trr.
>>
>> I need the complete eigenvector in the readable format. How i can get it?
>> Thank you.
>>
>> with regards,
>> Rama
>>
>> --
>> Postdoctoral Research Scholar,
>> Department of Chemistry,
>> University of Nevada, Reno.
>
>
>
>
>
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-- 
Tsjerk A. Wassenaar, Ph.D.

post-doctoral researcher
Molecular Dynamics Group
* Groningen Institute for Biomolecular Research and Biotechnology
* Zernike Institute for Advanced Materials
University of Groningen
The Netherlands