2017-11-03 11:35 GMT-06:00 <[email protected]>: > > > On Friday, November 3, 2017 at 7:49:29 AM UTC-5, Christoph Junghans wrote: >> >> >> >> On Nov 2, 2017 8:32 PM, <[email protected]> wrote: >> >> Hello, >> >> I am trying to use csg_call to convert the potentials in a certain step to >> lammps format. This is causing an infinite loop in the terminal I issue the >> command in. >> This is the command: csg_call --options settings.xml --ia-type non-bonded >> --ia-name C-CG convert_potential lammps --clean C-CG.pot.cur >> C-CG.table.votca.xvg >> >> Can you attach your two input files? >> >> Christoph > > Yes sure.Please find them attached. $ csg_call --options settings.xml --ia-type non-bonded --ia-name C-CG convert_potential lammps --clean C-CG.pot.cur C-CG.table.votca.xvg Works perfectly for me with ae71293febcbd4f03bd64b576a2933c46b007f83! Did you modify VOTCA or what version are you using?
But one thing is strange, your settings.xml should say: <program>gromacs</program> if you want to convert to lammps, it should be: <program>lammps</program> Christoph >> >> I tried an older version of votca and it did not have this problem >> although I issued the same command. >> What can be the problem? >> Thanks, >> Nabil >> >> -- >> 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 https://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 https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- 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 https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
