[gmx-users] which tpr?

[Tsjerk Wassenaar]

Hey :)

Errm, trjconv does read coordinates, so when using -fit or -pbc
nojump, the results will depend on the structure file used.

Tsjerk

On 7/3/07, Mark Abraham <mark.abraham at anu.edu.au> wrote:
> > Hello all,
> >
> > Because of the limitations in run time, my simulations have broken into
> > three parts: one.trr, two.trr, and three.trr. Each run has its
> > corresponding
> > tpr file. The original tpr file (minimization step) was start.tpr. Now
> > using
> > trjconv for three.trr which tpr file I need to type after -s option?
> >
> > trjconv -f three.trr -s start.tpr ....
> >
> > I am aware that the topology (information in the starting top file) will
> > remain intact during simulation. I am wondering whether commands like
> > trjconv read anything more than topology information  (MD parameters, etc)
> > from the -s option? In other words, in the above example replacing
> > start.tprwith
> > three.tpr will not change the outcome?
>
> trjconv just needs any old structure file. You can see this if you follow
> my suggestion at the top of this post
> http://www.gromacs.org/pipermail/gmx-users/2007-July/028367.html
>
> Mark
>
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-- 
Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623