[gmx-users] which tpr?
David van der Spoel
spoel at xray.bmc.uu.se
Mon Jul 2 22:37:18 CEST 2007
Terry Nelson 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.tpr with three.tpr will not change the outcome?
>
no.
for some analysis tools it may but not here. you could have tred it out
of course, and compared the results using gmxcheck.
>
> Cheers,
> Terry
>
>
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>
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--
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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