2013/12/12 Sergey Larin <[email protected]>: > Hello, Cristoph. > > Thank you for support. I'm using votca 1.2.3 hgid: 3de59a04dc29 and > votca_tools, version 1.2.3 hgid: f26d7ee778d6. How can I swith to 1.3-dev? <https://code.google.com/p/votca/wiki/Installing#Development_Version>
> Am I right that it is possible to use IBI for bonded intercations with > version 1.3? Yes, IBI for bonded interaction is one of the new features in 1.3 Christoph > > Cheers, > Sergey > > четверг, 12 декабря 2013 г., 22:04:16 UTC+4 пользователь Christoph Junghans > написал: >> >> 2013/12/12 Christoph Junghans <[email protected]>: >> > 2013/12/12 Sergey Larin <[email protected]>: >> >> Hello, everyone. Could anyone help me to understand how to convert >> >> csg_boltzmann output to *.xvg table. A've created angle potentials for >> >> the >> >> system I'm trying to coarsegrain (files a1.pot.ib and a6.pot.ib). To >> >> perform >> >> gromacs simulation I'd like to convert these files into correspondent >> >> *.xvg >> >> I say: >> >> csg_call --ia-type angle --options ../stat_atom.xml convert_potential >> >> gromacs a1.pot.ib table_a1.xvg >> >> >> >> In case of a1 transormation if successfull and *.xvg seems good. But >> >> for the >> >> a6 potential something goes wrong and after conversion end of the *.xvg >> >> file >> >> if full of "nan" and it is not possible to use it for simulations. I'd >> >> like >> >> to know where the problem is and how to solve it, if possible. >> > Which version of VOTCA are you using? >> > >> > Also a1.pot.ib looks pretty rough at the ends, consider cropping a >> > couple of points at the beginning and the end. >> Also with VOTCA 1.3-dev, the result of >> >> $csg_call --sloppy-tables --ia-name PHEN-OXY-PHEN --ia-type angle >> --options stat_atom.xml convert_potential gromacs a6.pot.ib >> table_a6.xvg >> >> looks ok. >> >> > >> >> >> >> Sincerely, >> >> Sergey >> >> >> >> -- >> >> 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/groups/opt_out. >> > >> > >> > >> > -- >> > Christoph Junghans >> > Web: http://www.compphys.de >> >> >> >> -- >> 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/groups/opt_out. -- 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/groups/opt_out.
