[gmx-users] Re: Essential Dynamic analysis

[Tsjerk Wassenaar]

Hey Fatemeh,

Maybe the section on PCA at
http://nmr.chem.uu.nl/~tsjerk/course/molmod/analysis1.html is of any
use...

Cheers,

Tsjerk

On Mon, Aug 8, 2011 at 2:27 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
>
> As I said in my previous message, please post all Gromacs-related
> correspondence to the gmx-users list.  I am not a private tutor.  I am
> CC'ing this message to the list and ask that all further discussion be
> posted there.
>
> ED (or PCA) is a post-processing analysis procedure.  There are details in
> the Gromacs manual and on the Gromacs site:
>
> http://www.gromacs.org/Documentation/Terminology/Principal_Components_Analysis
>
> -Justin
>
> fatemeh yadegari wrote:
>>
>> hi
>> I need essential dynamic analysis . do I have to added an option this
>> command for essential dynamic analysis
>> mdrun -s x.tpr -o x.trr -x x.xtc -c x.gro -g x.log -e x.edr
>> thanks a lot
>
> --
> ========================================
>
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
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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