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

David van der Spoel spoel at xray.bmc.uu.se
Wed Oct 3 19:03:19 CEST 2007

maria goranovic wrote:
> I could not see any obvious errors in either the log files or the out 
> files in angles1 or angles125. grompp.out reports no warning or error 
> either, do I did not change the maxwarn parameter anyway. Any other 
> suggestions ? Or should I post the output or log files ?

Any other out files? checktpr.out or checkedr.out?
You can send the out files from one directory to me directly (off-list).

>     Then you have to do as it says and check the files in for example
>     angles1. Check whether grompp failed and if so why ( grompp.out).
>     You may
>     have to change the maxwarn parameter in the gmxtest.pl script.
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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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