On Tue, Nov 7, 2017 at 10:37 <[email protected]> wrote: > > > On Friday, November 3, 2017 at 4:08:58 PM UTC-5, Christoph Junghans wrote: > >> 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 >> > > Thanks Christoph. I modified one script in VOTCA, but it is not related > to potential computation. I updated my votca version to the most recent > one. This fixed the infinite loop issue. > On the other hand I changed the program to lammps to convert the potential > and it worked! I originally had gromacs there because I do the optimization > using gromacs, but then use Lammps to run a different simulation using the > final potentials. > Cool, thanks for the update!
Christoph > > Best, > Nabil > >> >> >> >> 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. > -- 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.
