Seems that yes. In the folder "/votca-tools-1.1.1/bin/" I have installed "csg_inverse" and all another tools. For installation of VOTCA I used "./build.sh". I installed additionally GROMACS with shared lib (*.so), because at the beginning it was a problem.
On Jun 8, 1:38 pm, Christoph Junghans <[email protected]> wrote: > 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 > > 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.
