Questions tagged [xtb]
Questions about or related to XTB, the semi-empirical (extended) tight-binding software.
8
questions
4
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What is the significance of xtb message: Interaction energies are not physical?
I have been exploring xtb and used it to run docking on an ion pair. I get
the message at the end in the .log file. The xyz files of input structures
were obtained from Gaussian output files. Is there ...
- 233
4
votes
0
answers
57
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Is there a computationally-accessible metric of "reactivity" in the medicinal-chemistry sense?
Occasionally a med-chemist will remark that they think a particular molecule has a 'reactive centre' and so should be de-prioritised (in the context of hit- and drug- discovery).
Leaving aside known ...
- 936
3
votes
2
answers
336
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How to merge two files (molecule structure and file property) into one?
I've run some calculations with the xtb software. From its output I got XYZ and MOL files ...
- 22.3k
13
votes
0
answers
445
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Applicability of GFN-FF force field and other xTB methods for dynamics of ions in water [closed]
I am working on a project involving water clusters with ions in them. One of the problems that I ran into quite early on was that good forcefield parameters are not available for highly charged ions ...
- 6,516
7
votes
1
answer
279
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How is LUMO occupancy different from zero in XTB calculation?
I run some calculations using xTB. From one of the outputs I got:
...
- 22.3k
12
votes
1
answer
596
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How to calculate and plot localised orbitals with xTB?
The question is similar to How to calculate/plot molecular orbitals with XTB? Hence we can produce molden files from xTB calculations, which include the molecular orbitals. How do I proceed to get ...
- 1,571
10
votes
0
answers
222
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How to plot the electrostatic potential calculated with XTB?
Following this question, I am interested now in plotting the electrostatic potential as calculated with the XTB program.
I found how to set up the calculation but as a result, I got three files that I ...
- 22.3k
10
votes
1
answer
317
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How to calculate/plot molecular orbitals with XTB?
I started playing with the XTB program (XTB is developed by Prof. Grimme group's, is based on tight binding and uses the GFN force field).
Question: How can I calculate/plot the molecular orbitals?
I ...
- 22.3k