[gmx-users] Can not open file: topol.tpr

Mark Abraham Mark.Abraham at anu.edu.au
Tue Mar 3 21:32:10 CET 2009

drugdesign wrote:
> Oh, I am very sorry, I've copied the wrong error.

That's life - but one needs to be methodical and exacting with science 
in general and computational chemistry in particular.

>Actually error was with the same tutorial at the next step with mdrun -v deffnm em.
> I can't figure  out why I need topol.tpr for energy minimization? It must be only em.tpr, right? by -v deffnm command?
> -------------------------------------------------------
> Program mdrun, VERSION 4.0.2
> Source code file: gmxfio.c, line: 736
> Can not open file:
> topol.tpr
> -------------------------------------------------------

Well, at least you copied and pasted your mdrun command line correctly, 
but you didn't form it correctly in the first place. It needs to be

mdrun -v -deffnm em

There are default file names for all files supplied by options to 
GROMACS programs. If GROMACS can't interpret the information you supply, 
you might get such an error when it also can't find the default 
necessary filenames.


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