2015-07-14 7:25 GMT-06:00 Albert Solernou <[email protected]>: > Well, > I was following the notes in the csg-manual (page 17), and it was not > working, so I thought it was a bug. I mean, updating the documentation with > the latest options would help :) I did an hour ago: <https://code.google.com/p/votca/source/detail?r=b55a188fd63a7fbe41ded24d9c54bef05bc85aab&repo=csg-manual>
> > > Cheers, > Albert > > > > > On 07/14/2015 01:33 PM, Christoph Junghans wrote: >> >> 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. >> >> >> >> > > -- > 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.
