[gmx-users] extract conformations !!

[Florian Haberl]

Hi,

On Monday, 9. June 2008 13:34, Anamika Awasthi wrote:
> Dear Friends,
>        I want to extract conformations of each 1 ns from my 10 ns
> simulation.
>        My this job is running for 20 ns, so shall I first stop my job and
> then do this?
>        I tried this command without stopping my job
>         trjconv -f *.trr -o *.pdb -s *.tpr -b -0 -e -10 -dump -1000


try something like:

trjconv -f traj.trr -s start.tpr -o conformation.pdb - dt 1000 -sep

It will split the file already to pdb file. 

Read also: http://wiki.gromacs.org/index.php/Average_Structure 

>
>        Please tell me the solution of my this problem
>
>      Thanks
>         Anamika


Greetings,

Florian

-- 
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 Florian Haberl                        
 Computer-Chemie-Centrum   
 Universitaet Erlangen/ Nuernberg
 Naegelsbachstr 25
 D-91052 Erlangen
 Telephone:  	+49(0) − 9131 − 85 26573
 Mailto: florian.haberl AT chemie.uni-erlangen.de
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