Description: Python script to animate the normal modes calculated in CP2K vibrational analysis. Adapts a MOLDEN output to a multiple PDB file.
Author: Salomé Llabrés Prat, PhD
Version: 1.2
Dependencies:
- Python3 (argparse, numpy, itertools and collections)
CP2K_normal_modes is a Python3 script that reads the CP2K vibration molden output (.mol) and creates XYZ file for each vibration found by CP2K.
usage: animation_normal_modes_CP2K.py [-h] -i INPUT -o OUTPUT -f NFRAMES
Read MOLDEN file and write a multiple XYZ for each vibration.
optional arguments:
-h, --help show this help message and exit
-i INPUT, --input INPUT
CP2K MOLDEN frequency MOL file.
-o OUTPUT, --output OUTPUT
Base name for the vibration output files.
-f NFRAMES, --nframes NFRAMES
Number of frames to describe the vibrations.Number of atoms found: 24.
Number of vibrations found: 69.
Read CP2K frequency file.
Write multiple XYZ files for all the vibrations.
React
Typescript
Django
Laravel
Facebook
Microsoft
Google
Alibaba
D3
Tencent