Molecular Geometrical Representation

In summary, the conversation discusses the desire for a setup or software that can simulate or represent molecules based on given input elements. The software should be able to provide all possible combinations of input elements that yield a molecule. A suggestion is made to use VMD (Visual Molecular Dynamics), a linux native, cuda compatible, and python based software that requires input coordinate files. The conversation concludes with gratitude for the suggestion.
  • #1
y33t
107
0
I would like to have a setup/software to geometrically simulate or represent the given molecule. For example I will input ; 2 hydrogen + 1 oxygen and it will output h2o and draw it's molecular shape. Also it would be much better if the software could give all the possible combinations of the input elements that will yield to a molecule. I was using such a software a while ago but forgot the name and couldn't find it further.Anyone can point to somewhere ?
 
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  • #2
Try VMD (Visual Molecular Dynamics). You will need to input coordinate files of the positions of the atoms to get appropriate simulations.
 
  • #3
It's linux native, cuda compatible and python based. I ask myself ; what can a man wish more... Thanks!
 

Related to Molecular Geometrical Representation

1. What is molecular geometrical representation?

Molecular geometrical representation is a visual depiction of the three-dimensional structure of a molecule. It shows the arrangement of atoms and bonds in a molecule, providing information about its shape and orientation.

2. Why is molecular geometrical representation important in chemistry?

Molecular geometrical representation is important in chemistry because it helps us understand the properties of molecules and how they interact with each other. It also allows us to predict the reactivity and behavior of molecules, which is crucial in fields such as drug design and materials science.

3. How is molecular geometrical representation created?

Molecular geometrical representation is created using specialized software or modeling kits. These tools use data on the atoms and bonds in a molecule to construct a three-dimensional model of its structure. The model can then be viewed from different angles and manipulated to better understand the molecule's geometry.

4. What are some common types of molecular geometrical representation?

The most common types of molecular geometrical representation include ball-and-stick models, space-filling models, and wireframe models. Ball-and-stick models show atoms as spheres and bonds as sticks, space-filling models show atoms as solid spheres, and wireframe models show atoms as points connected by lines to represent bonds.

5. What information can be obtained from molecular geometrical representation?

Molecular geometrical representation provides information on the bond angles, bond lengths, and overall shape of a molecule. It can also show the location of functional groups and their relative orientations. This information is useful in understanding the physical and chemical properties of a molecule.

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