Hello, Christoph!!! Thanks for the quick reply.
Under "nothing happens" I meant that after execution the command $ csg_inverse settings.xml (I'm using version 1.1.1) I have message: "end". And I do not have any created dir (step_000) or files (like inverse.log...). But when I'm using $ csg_stat --top topol.tpr --trj traj.xtc --options settings.xml --cg propane.xml for computing RDF's for propane it works with the same "settings.xml" file and I have created A-A.dist.new for A-A... Is it possible that I have some problem with a link to the gromacs and VOTCA cannot start iterative procedure? Thanks a lot in advance. Sergio On Jun 6, 10:56 am, Christoph Junghans <[email protected]> wrote: > Hi Sergio, > > can you be a bit more explicit, what (not) happens? > I quickly tested the propane tutorial: > $ pwd > $HOME/votca/src/tutorials/propane/ibi > $ csg_inverse --options settings.xml #for version 1.1 remove --options > For a more verbose log see: inverse.log > We are doing Method: ibi > Prepare (dir step_000) > Using initial guess from dist A-A.dist.tgt for A-A > ... > > It seems to work for me. > Which version are you using? (see csg_stat --help) > Which command did you execute to start ibi? > > Cheers, > > Christoph > > 2011/6/6 chemistry <[email protected]>: > > > > > Hello all!!! > > > I'm just started to use votca and at the moment I'm going threw the > > tutorial. But I've got some problem with IBI procedure. In general I > > understood what mean every parameter in the "setting.xml" file but I > > have a problem when I'm trying to submit the calculation: nothing > > happened. Can anyone tell me what exactly I may have missed in the > > standart "setting.xml" file for propane. I'll appreciate any advise, > > thanks a lot in advance! > > > Sergio > > > -- > > 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 > > athttp://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.
