[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? 

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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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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