yes, but I only have .pot, attached, but I cannot generrate .tab format. regards.marc
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.
A-A.pot
Description: MS-Powerpoint presentation
