Understood, thank you. Thank you and Nice weekend Marc
On Sat, Jun 7, 2014 at 2:37 PM, Christoph Junghans <[email protected]> wrote: > 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. > -- 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.
