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Results tagged with software
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user 52
For questions about matter modeling software.
39
votes
Accepted
Why do we have so many DFT codes (softwares)? Are they redundant?
A great example of a software package that was developed to make reading and improving the code is OpenMM. … Historically scientific software was written in Fortran. Then people started using C/C++. Nowadays people are even using python! …
- 8,025
6
votes
Is there any software that is optimized specifically for QM/MM?
TeraChem
QM/MM is not computationally more intensive than regular QM. In mechanical embedding the MM region is essentially free because it's just simple harmonic oscillators. In electrostatic embeddi …
- 8,025
13
votes
What is the most user friendly software for frequency visualization rendering?
VMD Normal Mode Wizard
If you're goal is to create high quality visualizations of vibrations I recommend VMD. It's highly customizable in terms of colors, resolution, and representation.
The setup how …
- 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. …
- 8,025
5
votes
Accepted
The number of long-range interaction pairs in Tinker
The charge-charge interactions are only including things which aren't "bonded", this includes angles, and sometimes 1,4 Torsions. This is because the electrostatic interaction is already included in t …
- 8,025
14
votes
What software is needed in chemoinformatics or materials modeling, that a solo programmer co...
I found this list of curated cheminformatics software you can peruse. …
- 8,025
8
votes
How do I extract a molecular structure from a CIF file?
If you're not tethered to Avogadro
You can use Mercury to change the system size by going to calculate, packing, and adjusting the cell size.
- 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
6
votes
Accepted
Create an image from scratch with the vectors that represent the Berry phase for parallel tr...
The figure you are showing can be made in Adobe Illustrator or Gimp
I've recreated a crude rendition (very quickly) using adobe illustrator
The steps to get this far are:
create a sphere
cut the sph …
- 8,025
5
votes
Accepted
Defining coordinates using Vector3
In pdynamo 3.0.9
A vector3 can be defined by importing from Geometry module. For example,
center = Vector3.Null ( )
It looks like a vector3 is just 3 element vector. Not really sure but here is wh …
- 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