In this dataverse you can find all research data related to publications of the group generated within the context of CRC 1333.
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1 to 10 of 32 Results
analyse.py
Dec 22, 2023 - Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement"
Python Source Code - 16.4 KB - MD5: 75528c32f447f4c2ee1c19e59225bd9e
Calculates the selectivity from the simulation data
collision_detection_patch.patch
Dec 22, 2023 - Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement"
text/x-patch - 1.3 KB - MD5: f46b843312064516115979b0e5bd99a8
Patch to adjust the collision detection
condor_script.cmd
Dec 22, 2023 - Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement"
Unknown - 143.7 KB - MD5: 4595d91ab86d4f62e1ad22dca4680f6c
Condorscript to run the simulations
density_distribution.py
Dec 22, 2023 - Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement"
Python Source Code - 13.5 KB - MD5: 03da318fe349a2b0ecf40a21181fc33f
Calculates the density distribution from the simulation data
poly_react_gcmc.py
Dec 22, 2023 - Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement"
Python Source Code - 63.2 KB - MD5: 8c2de977dfebeafabb492c7ec5707d2f
simulation script
pore_KG.tar.gz
Dec 22, 2023 - Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement"
Gzip Archive - 1.6 GB - MD5: ee6e9b1130fb5172dbe5d8d29ab1341b
Compressed simulation data and simulation checkpoints
readme.txt
Dec 22, 2023 - Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement"
Plain Text - 1.3 KB - MD5: dd479ad50658b8a4997ee48a154e01eb
Readme file
ana.py
Jul 20, 2022 - Publication data for: "The presence of a wall enhances the probability for ring-closing metathesis: insights from classical polymer theory and atomistic simulations - data from C6 group"
Python Source Code - 4.0 KB - MD5: 28fccaf3a93f62ff3ac4528afacf4d68
Analysis script to process the trajectories to gather the end to end distance distribution.
condor_script.cmd
Jul 20, 2022 - Publication data for: "The presence of a wall enhances the probability for ring-closing metathesis: insights from classical polymer theory and atomistic simulations - data from C6 group"
Unknown - 4.1 KB - MD5: 6bddff4d38d77d4f7c075b7cdb608a0a
Condor script to run the simulations
condor_script_large.cmd
Jul 20, 2022 - Publication data for: "The presence of a wall enhances the probability for ring-closing metathesis: insights from classical polymer theory and atomistic simulations - data from C6 group"
Unknown - 55.3 KB - MD5: 2e3c6b7974b0604fceae0632183a9afb
Condor script to run the simulations
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