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.
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