[gmx-developers] Re: turn on pdb output after every step.

santhosh mesanthu at gmail.com
Tue Jan 15 05:50:55 CET 2013

Hi Roland, 

 I want to output the pdb file during the simulation. (before every
integration step). It need not be PDB also, as long as I can figure out
coordinates of few atoms. 
Just to be clear, are you suggesting nstxtcout to be 1 and using trajconv to
always read the last frame? Wouldnt that blow up the xtc file ? I just want
the current co-ordinates of the system, need not have the past ones stored.  

And also these simulations are going to be simultaneous simulations, -multi
option, would that change your advice about changing the code ? 


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