[gmx-users] which tpr?

[David van der Spoel]

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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-- 
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