2015-07-14 5:54 GMT-06:00 Albert Solernou <[email protected]>: > Hi, > I think that there is a bug in csg_call, version 1.3-dev hgid: 2399d10e948e. > The following command: > csg_call --ia-type non-bonded --ia-type C6 --options table.xml > convert_potential gromacs B4-B4__extrapolate.pot table.xvg > fails with: > csg_get_interaction_property: bondname is undefined (when calling from > csg_call set it by --ia-name option) > It fails not matter what the value for "--ia-type" is. The error message basially says you have to add a "--ia-name" to your commandline. The name given after "--ia-name" should match up with the name of the interaction in table.xml.
> > However, the same command works for version 1.2.4 hgid: 53b14819554c. I can > send the input B4-B4__extrapolate.pot and table.xml files, though they are > pretty standard. Yep, something things have to change. In 1.3 we are doing a better extrapolation which needs more values from table.xml like the interaction's min max and step. Christoph > > Best, > Albert > > -- > 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.
