PN 3

SimTech EXC 2075 Project Network 3 "Data-integrated model reduction for particles and continua"

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21 to 30 of 333 Results

AQP1.tar.gz Jun 30, 2023 - Supplementary Material for 'Entropic barrier of water permeation through single-file channels' Gzip Archive - 21.3 MB - MD5: d07962502998949580f947c62f1ef616 Simulation and analysis files of tetrameric AQP1 embedded in E. coli PLE membrane model. All-atom simulation using CHARMM36m force field. Structures after 500ns at 277K, 289K, 296K and 309K are also included. Guides how to run and analyse the simulations are included in the workf...
AQPZ.tar.gz Jun 30, 2023 - Supplementary Material for 'Entropic barrier of water permeation through single-file channels' Gzip Archive - 15.8 MB - MD5: f48975c095655931b44dea6581c0ee76 Simulation and analysis files of tetrameric AQPZ embedded in E. coli PLE membrane model. All-atom simulation using CHARMM36m force field. Structures after 500ns at 277K, 289K, 296K and 309K are also included. Guides how to run and analyse the simulations are included in the workf...
charmm36-jul2017.ff.tar.gz Jun 30, 2023 - Supplementary Material for 'Entropic barrier of water permeation through single-file channels' Gzip Archive - 600.2 KB - MD5: 17188dcad81e662ab1df296a90650f97 GROMACS simulation files for CHARMM36m including all special atomtypes from this project (also for CNTs).
CNT.tar.gz Jun 30, 2023 - Supplementary Material for 'Entropic barrier of water permeation through single-file channels' Gzip Archive - 24.4 MB - MD5: 2fa8beda83c9b939fbefbcb4bde6e374 Simulation and analysis files of four single layered narrow carbon nanotube porins (16 repetition-long) embedded in a DLPC membrane. All-atom simulation using CHARMM36m force field. Structures after 500ns at 289K, 299K, 309K, and 319K are also included. Guides how to run and anal...
PN 3-10(Universität Stuttgart) Jun 12, 2023 We aim to use first-principles calculations at finite temperatures in combination with machine learning (ML) techniques to derive an accurate picture of hydrogen embrittlement in Ni-based superalloys. The ML-based interatomic potential will allow for the determination of the temp...
CFG_in_distribution_splits.zip May 26, 2023 - Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems ZIP Archive - 70.6 MB - MD5: 53917b372f27e55e617380404c104c2b training data with 10 cross-validation split, in cfg format
CFG_out_of_distribution.zip May 26, 2023 - Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems ZIP Archive - 201.0 KB - MD5: 99ceed914dda02103fbc6e7c11f110de testing data in cfg format
INCAR May 26, 2023 - Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems Plain Text - 517 B - MD5: 3481f8c54ebde1c13d6e016ef5b9d493 INCAR file for VASP which was used for calculations
NPZ_in_distribution_splits.zip May 26, 2023 - Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems ZIP Archive - 150.8 MB - MD5: 9bb786377c7162282fa8cbdd11d275da training data with 10 cross-validation split, in npz format
NPZ_out_of_distribution.zip May 26, 2023 - Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems ZIP Archive - 422.9 KB - MD5: 61b2216e1359cffb4d09edca08980e52 testing data in NPZ format

AQP1.tar.gz

Jun 30, 2023 - Supplementary Material for 'Entropic barrier of water permeation through single-file channels'

Gzip Archive - 21.3 MB -

Simulation and analysis files of tetrameric AQP1 embedded in E. coli PLE membrane model. All-atom simulation using CHARMM36m force field. Structures after 500ns at 277K, 289K, 296K and 309K are also included. Guides how to run and analyse the simulations are included in the workf...

AQPZ.tar.gz

Jun 30, 2023 - Supplementary Material for 'Entropic barrier of water permeation through single-file channels'

Gzip Archive - 15.8 MB -

Simulation and analysis files of tetrameric AQPZ embedded in E. coli PLE membrane model. All-atom simulation using CHARMM36m force field. Structures after 500ns at 277K, 289K, 296K and 309K are also included. Guides how to run and analyse the simulations are included in the workf...

charmm36-jul2017.ff.tar.gz

Jun 30, 2023 - Supplementary Material for 'Entropic barrier of water permeation through single-file channels'

Gzip Archive - 600.2 KB -

GROMACS simulation files for CHARMM36m including all special atomtypes from this project (also for CNTs).

CNT.tar.gz

Jun 30, 2023 - Supplementary Material for 'Entropic barrier of water permeation through single-file channels'

Gzip Archive - 24.4 MB -

Simulation and analysis files of four single layered narrow carbon nanotube porins (16 repetition-long) embedded in a DLPC membrane. All-atom simulation using CHARMM36m force field. Structures after 500ns at 289K, 299K, 309K, and 319K are also included. Guides how to run and anal...

PN 3-10(Universität Stuttgart)

Jun 12, 2023

We aim to use first-principles calculations at finite temperatures in combination with machine learning (ML) techniques to derive an accurate picture of hydrogen embrittlement in Ni-based superalloys. The ML-based interatomic potential will allow for the determination of the temp...

CFG_in_distribution_splits.zip

May 26, 2023 - Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems

ZIP Archive - 70.6 MB -

training data with 10 cross-validation split, in cfg format

CFG_out_of_distribution.zip

May 26, 2023 - Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems

ZIP Archive - 201.0 KB -

testing data in cfg format

INCAR

May 26, 2023 - Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems

Plain Text - 517 B -

INCAR file for VASP which was used for calculations