2014-06-06 18:12 GMT-06:00 Marc Segovia <[email protected]>: > yes, but I only have .pot, attached, but I cannot generrate .tab format. > regards.marc Got it, you forgot to set cg.inverse.program in your xml file (cg.inverse.program), this changed some when in the 1.3 process.
Christoph > > > On Fri, Jun 6, 2014 at 9:00 PM, Christoph Junghans <[email protected]> > wrote: >> >> 2014-06-06 16:22 GMT-06:00 Marc Segovia <[email protected]>: >> > Hi All >> > >> > Following an old answer from Christoph I try to convert a potential >> > achieved >> > via relative entropy to espresso, on 1.3 version. >> > But using csg_call, the pc collapses, I must do something wrong >> > obviously , >> > but where ? >> Can you share the potential file (.pot and .tab) with us? >> >> > >> > Attached is the table.xml, and comand line is running in the smaller >> > norm >> > step of iteration. >> > >> > csg_call --options ../table.xml --ia-name A-A --ia-type non-bonded >> > convert_potential espresso >> > >> > Thanking for your help. >> > >> > Regards >> > Marc >> > >> > Dr.Marc Segovia >> > CCBG-DETEMA >> > Facultad de Quimica >> > Universidad de la Republica >> > 11800 Montevideo >> > Uruguay >> > >> > -- >> > 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/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 http://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 http://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 http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
