Nearest neighbour, nnn....etc. of an atom in a crystal

Click For Summary
SUMMARY

The discussion focuses on the use of PyMol and VESTA for visualizing crystal and protein structures, specifically for determining the nearest and next nearest neighbors of an atom in a crystal. Users can utilize the "distance" command in PyMol to measure distances and the "around" command to identify neighboring atoms. The conversation highlights the challenges of using non-window versions of software, particularly in exiting the program. PyMol is confirmed as a standard tool for analyzing protein crystal structures.

PREREQUISITES
  • Familiarity with PyMol 2.5 for molecular visualization
  • Understanding of crystal structure concepts
  • Knowledge of command-line interface operations
  • Basic skills in measuring atomic distances in molecular models
NEXT STEPS
  • Explore PyMol's "distance" command for measuring atomic distances
  • Research the "around" command in PyMol for identifying neighboring atoms
  • Investigate VESTA for additional visualization capabilities of crystal structures
  • Learn about command-line interface navigation to improve usability of non-window software
USEFUL FOR

This discussion is beneficial for chemists, crystallographers, and molecular biologists who require tools for visualizing and analyzing atomic structures in crystals and proteins.

qnach
Messages
154
Reaction score
4
There are some software can provide visualization of crystal or protein structure, i.e. VESTA.
I want to know how many atoms is the nearest neightbour (and their distance), and the next nearest neighbour...etc of a particular atom.
Is there any software (or perhaps some data book?) can do this?
 
Chemistry news on Phys.org
Ygggdrasil said:
The standard software for looking at protein crystal structures is PyMol: https://www.pymol.org/

You can measure distances with the "distance" command, and find atoms neighboring a selected atom using the "around" command:
https://pymolwiki.org/index.php/Distance
https://pymolwiki.org/index.php/Selection_Algebra
Thanks, I have got this program. Could it also be used for crystal structures?
But don't know how to exits from it, except restart my computer...
It is not a window version. Perhaps evolved from some program 20 years ago and still in command mode...
 

Similar threads

  • · Replies 5 ·
Replies
5
Views
2K
Replies
4
Views
5K
Replies
1
Views
1K
Replies
11
Views
17K
  • · Replies 2 ·
Replies
2
Views
3K
  • · Replies 4 ·
Replies
4
Views
3K
Replies
1
Views
2K
  • · Replies 6 ·
Replies
6
Views
3K
  • · Replies 3 ·
Replies
3
Views
6K
Replies
2
Views
3K