[gmx-users] Is there a test set for GROMACS 3.3.1 ?

[David van der Spoel]

maria goranovic wrote:
> Hi,
> 
> The wiki refers to a test set for the upcoming 3.3.2 version. Is there a 
> test set for the 3.3.1 version as well ?
> 
> I tried running the test set for 3.3.2 after installing 3.3.1 and ran 
> into a host of errors, but that is probably because of the different 
> version ?

these errors could indeed be related to the version differences. 3.3.1 
is correct except for some funky bonded potential though.
however if I test it I get:

[miro:~] % source vanilla-3.3.1/bin/GMXRC

[miro:~/GROMACS/gmxtest] % ./gmxtest.pl simple
All 16 simple tests PASSED

Please give some more detailed report on what you've tried.
> 
> Here are some of the errors anyway:
> 
> No topol.tpr file in angles1. grompp failed
> FAILED. Check files in angles1
> No topol.tpr file in angles125. grompp failed
> FAILED. Check files in angles125
> No topol.tpr file in bham. grompp failed
> FAILED. Check files in bham
> No topol.tpr file in bonds1. grompp failed
> FAILED. Check files in bonds1
> 
> 
> Thank you for the help,
> 
> -- 
> Maria G.
> Technical University of Denmark
> Copenhagen
> 
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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