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? Am I right that it is possible to use IBI for bonded intercations with version 1.3?
Cheers, Sergey четверг, 12 декабря 2013 г., 22:04:16 UTC+4 пользователь Christoph Junghans написал: > > 2013/12/12 Christoph Junghans <[email protected] <javascript:>>: > > 2013/12/12 Sergey Larin <[email protected] <javascript:>>: > >> 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] <javascript:>. > >> To post to this group, send email to [email protected]<javascript:>. > > >> 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.
