That's lovely.
Thank you very much,
Albert
On 07/14/2015 02:45 PM, Christoph Junghans wrote:
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.
--
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.
