XD-Setup-Dialog

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jholste
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XD-Setup-Dialog

Post by jholste » 20 Oct 2009, 12:18

1. the work flow of dealing with coordinate systems and local symmetry in XD format are really great!
I want to report some bugs/wishes for future development:

a) once clickend on xd mode it would be nice to stay in this modus until again clicking on the xd button.
b) an automated reload (after coordinate system conformation), with previous setting (e.g. 'do not pack') would be wonderful
c) usually an xd.inp file is used to deal with a new structure, but so far only with xd.res is the program is properly working

thanks for the wonderful program :D

Julian
Last edited by Anonymous on 22 Nov 2009, 17:41, edited 1 time in total.
Reason: title chaged from XD manipulation feature

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chuebsch
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Re: XD manipulation feature

Post by chuebsch » 20 Oct 2009, 12:23

Thank you for your suggestions and welcome to this forum.
:mrgreen: :mrgreen: :mrgreen:
I try to fix the problems in the next revision.
regards
christian

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chuebsch
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Re: XD manipulation feature

Post by chuebsch » 21 Oct 2009, 16:50

:arrow: :arrow: :arrow: :arrow: :arrow:
Problem is fixed now, but there are still some problems with molecules that need symmetry to be completed. :? :? :?

jholste
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Re: XD manipulation feature

Post by jholste » 02 Nov 2009, 14:50

Hi!

concerning 1 Symmetry (identity)

If the local symmetry of an atom is appointed to be "1" by MQT,


10 111 11000 0000001 111111111

is written out to the master file, which should be

10 111 11111 1111111 111111111

I guess.

best wishes

Julian

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chuebsch
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Re: XD manipulation feature

Post by chuebsch » 02 Nov 2009, 15:02

hard to answer your post. I don't believe that it puts
10 111 11000 0000001 111111111
into your master file. Could you please check it again. ;)

jholste
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Automated symmetry assignment

Post by jholste » 27 Nov 2009, 13:48

Hi Christian!

I discovered some problems especially with planar rings.

In a naphtalen derivative molecool QT complains about my choice for the local coordinate system of the bridging carbon, since it wants to assign "2XmYm3Z" symmetry, yielding the following symmetry code: 10 000 10000 0000010 100000000
The same happend to a planar nitrogen in the ring.

I want to suggest "atom specific" local symmetry assignment.
Depending on the atom type the Maximum Symmetry could be defined. For oxygen atoms I would suggest mm2. The same could be done with carbon, which could have max. 3m oder 2mm symmetry.
Could you set Hydrogen atoms to 6 fold symmetry by default, when clicking an the XD button?

Sorry for complaining :colors: :laughing7:

Cheers

Julian

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chuebsch
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Re: Automated symmetry assignment

Post by chuebsch » 02 Dec 2009, 13:18

jholste wrote: I want to suggest "atom specific" local symmetry assignment.
Depending on the atom type the Maximum Symmetry could be defined. For oxygen atoms I would suggest mm2. The same could be done with carbon, which could have max. 3m oder 2mm symmetry.
Interesting suggestion, I like to think about it. :scratch:
But at the moment I think it is a little to special to predict the maximum symmetry for each atom type. I changed the XD-setup-dialog recently (Rev: 83) so that the user can unselect
symmetry operations that he or she would like to omit.
XD-SETUP-DIALOG-r83.jpg
and a more recent versison of MoleCoolQt on a Mac:
Bildschirmfoto 2011-08-07 um 10.47.28.png
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