Repository logo
 

Simulated low frequency vibrational normal modes for the alpha and gamma polymorphic forms of indomethacin.

Repository URI

https://www.repository.cam.ac.uk/handle/1810/279011

Repository DOI

https://doi.org/10.17863/CAM.26383
Thumbnail Image

Files

alpha_MD.xyz (1.66 KB)
 alpha1.xyz (1.65 KB)
 alpha2.xyz (1.65 KB)
 alpha3.xyz (1.65 KB)
 gamma.xyz (1.65 KB)

Type

Dataset

Change log

Authors

Description

`.xyz' files containing frames of each normal mode that can be loaded into a software package such as VMD or JMol to visualise each vibrational mode calculated for this manuscript.

Version

Software / Usage instructions

Open in VMD or JMol or other suitable program

Keywords

terahertz, THz, spectroscopy, vibrational mode, CRYSTAL, CP2K, vibrational spectroscopy, indomethacin, organic molecular crystal, lattice dynamics, low frequency

Publisher

Rights and licensing

Attribution 4.0 International (CC BY 4.0)
Except where otherwised noted, this item's license is described as Attribution 4.0 International (CC BY 4.0)
Sponsorship
EPSRC (1198)

Relationships

Supplements:
https://doi.org/10.26434/chemrxiv.6155150.v1

Collections

Research Data - Chemical Engineering and Biotechnology