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

Feenstra, K.A. k.a.feenstra at vu.nl
Tue Jan 15 09:12:20 CET 2013

Hello Santosh,

Just to be sure you know (and you may already), this will absolutely kill all your performance! I mean orders of magnitute! So I cannot imagine you need this for a long simulation, in which case disk space should not be the problem either. If it is, why not but a cheap 2T disk?

If this is a dumb idea, please feel free to ignore it. If not, you're welcome ;-)

Op 15 jan. 2013 om 05:51 heeft "santhosh" <mesanthu at gmail.com> het volgende geschreven:

> 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 ? 
> Thanks
> Santhosh
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