https://github.com/cole-group/ptz-suppdata
Science Score: 13.0%
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- Host: GitHub
- Owner: cole-group
- Language: Python
- Default Branch: main
- Size: 3.5 GB
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Fork of lyang301/PTZ_SI
Created over 5 years ago
· Last pushed about 5 years ago
https://github.com/cole-group/PTZ-SuppData/blob/main/
# Supplementary Information for "Modelling Molecular Emitters in Organic Light Emitting Diodes with the Quantum Mechanical Bespoke Force Field"
QUBE FF are generated with QUBEKit, example configuration files are given in **QUBEKit_configs**. To run QUBEKit in command line, simply type:
# PTZ s0 state
QUBEKit -i PTZ.pdb -config ptz-s0.ini
# or for s1 state
QUBEKit -i PTZ.pdb -config ptz-s1.ini
For more details on QUBEKit and troubleshooting, see https://github.com/qubekit/QUBEKit.
The following folders contain:
## FF_and_pdb
* ptz_s0.xml - parameterised QUBE FF for the s0 state of PTZ-DBTO2
* ptz_s1.xml - parameterised QUBE FF for the s1 state of PTZ-DBTO2
* CBP.xml - parameterised QUBE FF for the s0 state of CBP
* PYD2.xml - parameterised QUBE FF for the s0 state of PYD2
* ptz_cbp_box.pdb - a 5x5x5 nm^3 box of CBP molecules with a PTZ-DBTO2 at the centre
* ptz_pyd2_box.pdb - a 5x5x5 nm^3 box of PYD molecules with a PTZ-DBTO2 at the centre
## sample_input_scripts
* OpenMM_sampling_s0.py - a python script for running s0 state sampling using OpenMM
* OpenMM_sampling_s1.py - a python script for running s1 state sampling using OpenMM
* tda.inp - a Gaussian 09 input file for calculating the lowest 20 singlet and triplet excitations of PTZ-DBTO2 (TDDFT+TDA) with backgroud point charges
## sample_g09_output
* Sample output files from a single MD run of PTZ-DBTO2 in CBP (absorption and emission energies)
## trajectory
* Raw trajectories of PTZ-DBTO2 S0 and S1 states samplings in different environments.
* To access the data, see https://doi.org/10.5281/zenodo.4509425.
* Each *.dcd file corresponds to a 100 ns MD simulation, which contains 500 frames.
## mp_ptz_inputs
* Input force fields, structures and run scripts needed for calaculation of melting points of PTZ-DBTO2 and CBP
Owner
- Name: cole-group
- Login: cole-group
- Kind: organization
- Website: https://blogs.ncl.ac.uk/danielcole/
- Repositories: 3
- Profile: https://github.com/cole-group