On Friday, July 20, 2018 at 2:08:19 AM UTC+1, Christoph Junghans wrote:
>
>
>
> On Thu, Jul 19, 2018 at 17:26 'Andrey Brukhno' via votca <
> [email protected] <javascript:>> wrote:
>
>>
>>
>> On Thursday, July 19, 2018 at 7:57:57 PM UTC+1, Christoph Junghans wrote:
>>
>>> On Thu, Jul 19, 2018 at 10:44 AM, 'Andrey Brukhno' via votca
>>> <[email protected]> wrote:
>>> > I get:
>>> >
>>> > ... <normal output> ...
>>> > Total number of parameters to optimize: 333
>>> > an error occurred:
>>> > property not found: scale
>>> See here:
>>>
>>> https://github.com/votca/csg-tutorials/blob/master/spce/re/settings.xml#L69
>>>
>>> Christoph
>>>
>>>
>> Actually, I am a bit confused not seeing re.traj tag for atomistic
>> trajectory. I thought RE iteration requires recalculating CG averages in
>> over atomistic ensemble (trajectory) for every new set of CG potentials?
>>
>> Also, what about the corresponding re.topology tag - specifying what?
>>
> Both options exist:
>
> https://github.com/votca/csg/blob/master/share/scripts/inverse/update_re.sh#L30
>
> <https://www.google.com/url?q=https%3A%2F%2Fgithub.com%2Fvotca%2Fcsg%2Fblob%2Fmaster%2Fshare%2Fscripts%2Finverse%2Fupdate_re.sh%23L30&sa=D&sntz=1&usg=AFQjCNEEozkeKJ5aVFQqSFNQw33vb5y8OA>
>
>
Just to clarify: above you confirm that the two tags
`cg.inverse.$sim_prog.re.topol' and `cg.inverse.$sim_prog.re.traj' specify
the tpr and xtc/trr files for the original fine-detail (atomistic)
simulation?
For reference, below is the extract from
`share/votca/xml/csg_defaults.xml', where no traj tag is present (this is
for v1.4.1, so perhaps in v1.5.1 the tag is there?):
<re>
<topol>
<DESC>Special topology file to be used for
csg_reupdate</DESC>
</topol>
</re>
Btw, my original question was: why these are not specified in
`settings.xml' in the (spce/re) case you referred to above?
Thanks / Andrey
Christoph
>
>
>> Andrey
>>
>>
>>>
>>> --
>> 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] <javascript:>.
>> To post to this group, send email to [email protected] <javascript:>
>> .
>> Visit this group at https://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 https://groups.google.com/group/votca.
For more options, visit https://groups.google.com/d/optout.
