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. > > 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 -- 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.
