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.
