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.
