Am 17.06.2015 6:39 vorm. schrieb "Feng Huo" <[email protected]>: > > I do not modify the settings.xml. But I found that it did not work in the gromacs example in the tutorial. It gets the same error. I also found that if I compiled the code with DWITH_GMX=OFF, it works in the lammps example,but the csg_stat did not recognize the xtc format of the trajectory. So, I do not know why? Which one of the two lammps tutorials from https://code.google.com/p/votca/source/browse/?repo=csg-tutorials are you doing? Spce/re_lammps or spce/ibi_lammps?
And yeah xtc support is achieved through libgmx which is part of gromacs and hence without gromacs support votca cannot read xtc files. Christoph > 在 2015年6月17日星期三 UTC+8下午7:16:57，Christoph Junghans写道： >> >> >> Am 17.06.2015 05:12 schrieb "Feng Huo" <[email protected]>: >> > >> > Hi, >> > >> > I have download the votca-dev code. Then I can test the lammps example. But I have a trouble about the csg_stat. There are some errors as below: >> > >> > Running critical command 'csg_stat --nt 16 --options /home/ylzhao/csg-tutorials/spce/ibi_lammps/settings.xml --top topol.xml --trj traj.dump --begin 0 --first-frame 0' >> > >> > an error occurred: >> > boost::bad_any_cast: failed conversion using boost::any_cast >> > >> > Could anyone can help me? >> The conversion errors are usually triggered by typos in the XML files. Did you change something from the original tutorial? Could you share the XML files with us? >> >> Christoph >> > >> > Feng >> > >> > 在 2015年6月16日星期二 UTC+8下午11:03:15，Christoph Junghans写道： >> >> >> >> Hi, >> >> >> >> next time, please post your question to our mailing list >> >> <[email protected]>, so that others can learn from it. >> >> And it would help if you could please include the error message >> >> generated by csg_inverse and a patch of your suggested modifications >> >> to the inverse script and the lammps interface. >> >> >> >> Thanks, >> >> >> >> Christoph >> >> >> >> >> >> 2015-06-16 8:45 GMT-06:00 Feng Huo <[email protected]>: >> >> > >> >> > Dear Junghans, >> >> > >> >> > I have download the votca.csg from the google code. I have compiled the >> >> > software, and it sounds very promising. But I have a little problem about >> >> > the interface for lammps. The csg.tutorials have some lammps examples, but >> >> > I did not run correctly. I found that the inverse scripts should be modified. >> >> > If you can give me some suggestions for the lammps interface, I would be >> >> > very appreciated. >> >> > >> >> > Thank you very much! >> >> > >> >> > Sincerely, >> >> > >> >> > Feng >> >> > >> >> > -- >> >> > Dr. Feng Huo >> >> > Group of Ionic Liquids Clean Process and Energy-saving >> >> > Institute of Process Engineering >> >> > Chinese Academy of Sciences >> >> > Beijing 100190 >> >> > China >> >> > >> >> > >> >> >> >> >> >> >> >> -- >> >> Christoph Junghans >> >> Web: http://www.compphys.de >> > >> > -- >> > You received this message because you are subscribed to the Google Groups "votca" group. >> > To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. >> > To post to this group, send email to [email protected]. >> >> > Visit this group at http://groups.google.com/group/votca. >> > For more options, visit https://groups.google.com/d/optout. > > -- > You received this message because you are subscribed to the Google Groups "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. > To post to this group, send email to [email protected]. > Visit this group at http://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
