Hi Valentina, this is really a bug, we did experienced it so far as it only happens in some cases. I fixed it in the code: <http://code.google.com/p/votca/source/detail?r=dbe4f0a284&repo=csg>
If you have built votca with the build.sh you can just update or just disable the check by setting cg.inverse.gromacs.temp_check to 'no' and wait for the next release. Cheers, Christoph 2011/8/16 Valentina <[email protected]>: > In my settings file I have > <!-- 250K*0.00831451 gromacs units --> > <kBT>2.0786275</kBT> > > in the opinion of my calculator 250*0.00831451 is 2.0786275, > > but in the opinion of cg.inverse it is something else, so hence an > error: > "...cg.inverse.kBT (2.0786275) in xml seetings file differs from > 0.00831451*ref_t (250)..." > > Am I missing something out? > > Thanks, > V > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To post to this group, send email to [email protected]. > To unsubscribe from this group, send email to > [email protected]. > For more options, visit this group at > http://groups.google.com/group/votca?hl=en. > > -- Dr. Christoph Junghans Votca Core Developer Web: http://www.votca.org -- You received this message because you are subscribed to the Google Groups "votca" group. To post to this group, send email to [email protected]. To unsubscribe from this group, send email to [email protected]. For more options, visit this group at http://groups.google.com/group/votca?hl=en.
