2011/6/8 chemistry <[email protected]>: > After run > $ bash -x `which csg_inverse` settings.xml > I've got this message: > "bash: csg_inverse:: No such file or directory" It seems like your installation is broken. How did you install your VOTCA version? Is there a csg_inverse installed?
Cheers, Christoph > > I tried to set the path to 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 > > -- > 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.
