[gmx-users] which tpr?
tsjerkw at gmail.com
Tue Jul 3 06:05:34 CEST 2007
Errm, trjconv does read coordinates, so when using -fit or -pbc
nojump, the results will depend on the structure file used.
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
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Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
3584 CH Utrecht
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