On Jun 8, 11:59 am, chemistry <[email protected]> wrote: > After run > > $ bash -x `which csg_inverse` settings.xml > > I've got this message: > > "bash: csg_inverse:: No such file or directory" > > I tried to set the path for the "csg_inverse" and "gromacs" directly in > the "settings.xml" but it does not help. > > On Jun 7, 1:22 pm, Christoph Junghans <[email protected]> wrote: > > > 2011/6/7 chemistry <[email protected]>:> 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...). > > > Very strange! Please run > > $ bash -x `which csg_inverse` settings.xml > > and post the output. > > > Cheers, > > > Christoph > > > > 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 > > > athttp://groups.google.com/group/votca?hl=en. > > > -- > > Dr. Christoph Junghans > > Votca Core Developer > > > Web:http://www.votca.org > >
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