Thanks a lot for advice. Now ibi procedure works. On Jun 9, 8:31 pm, Victor Ruehle <[email protected]> wrote: > Hey, > > did you source your VOTCA installation? > > source /votca-tools-1.1.1/bin/VOTCARC.bash > > And if you manually installed gromacs that as well? If you still don"t > get it running > > bash -x /votca-tools-1.1.1/bin/csg_inverse settings.xml > > and send the output. > > Cheers, > Victor > > 2011/6/9 chemistry <[email protected]>: > > > 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 > > athttp://groups.google.com/group/votca?hl=en. > >
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