[gmx-users] which tpr?

Mark Abraham mark.abraham at anu.edu.au
Tue Jul 3 03:53:53 CEST 2007

> 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


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