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Results tagged with one-topic-per-answer
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user 52
Special tag for certain big-list questions. Answers should only go into detail about one specific topic related to the question. The original question will often present a template format for submitting answers.
13
votes
4
answers
4k
views
Molecular visualization software in Jupyter (IPython) Notebooks
Jupyter notebooks have always been a great way for me to create high-quality graphs, and write code.
The features also continue to improve with packages such as Jupyter Lab, and now Jupyter Books, whi …
- 8,025
20
votes
What are the types of charge analysis?
Electrostatic potential (ESP) derived charges
Note that ESP1 derived charges include ChelpG (CHarges from ELectrostatic Potentials using a Grid-based method), the Merz–Kollman (MK) 2, and the RESP (re …
- 8,025
15
votes
What software will allow me to combine two images?
Adobe Dimension
Adobe dimension is the premier paid software for 3-dimensional design. It can read in STL files and give them a texture, and incorporate the light source from the background light.
The …
- 8,025
8
votes
Candidate structures for global minimum determination
Confab OpenBabel
source documentation: https://open-babel.readthedocs.io/en/latest/3DStructureGen/multipleconformers.html
Example:
obabel <inputfile> -O <outputfile> --confab [confab options]
Some of …
- 8,025
12
votes
What software is available to do molecular dynamics on Windows?
OpenMM
OpenMM is a highly efficient molecular dynamics package which can run via Python. Therefore, any way you normally run python can work. For example, via a Jupyter (Ipython) notebook, via a pytho …
- 8,025
2
votes
What are the types of MCSCF?
DOLO (Do Localized Orbital) CASSCF
CASSCF can capture static electron correlation (i.e. orbital degeneracies), and it is very important to select the active space which includes the degenerate orbital …
- 8,025
14
votes
Is there a free package with robust CASSCF functionality?
BAGEL
The code is available through GitHub[1] and has been described in WIRES.[2]
The main advantages of BAGEL is that it has better memory and parallelization than MOLPRO. For example, MOLPRO (not F …
- 8,025