PN 3

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

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781 to 790 of 1,141 Results

run_with_condor_coarse_grained.sh Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" Shell Script - 1.7 KB - MD5: 39a29f3ba3ed379fb221a88abd03d8bf Bash file to run Espresso simulations on condor
run_with_condor_coarse_grained_viscosity_angular_potential.sh Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" Shell Script - 1.8 KB - MD5: b1fac1266d527e59dadaa97d0ccc104e Bash file to run Espresso simulations
simulate_peg_coarse_grained.py Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" Python Source Code - 9.7 KB - MD5: e0f3d02c07a9cf67a26398afd002a719 Python script for Espresso simulations
simulate_peg_coarse_grained_viscosity_measurements_angular_potential.py Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" Python Source Code - 9.1 KB - MD5: e1a338e769fc3d67d2fad59fac30c405 Python script for Espresso calculation of viscosity
simulation_PEG_H2O_all_atom.sh Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" Shell Script - 532 B - MD5: 97322904134c9f6a62f531a6799e5da3 Bash script to execute NMR measurement in GROMACS
tip4peps.itp Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" application/vnd.shana.informed.formtemplate - 933 B - MD5: 1e996387ad050a7f9b8fbc84ae4abd4e GROMACS force field file
visco.mdp Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" Unknown - 2.7 KB - MD5: 975e64fcef1119d9b12212796aff8a10 GROMACS input file
viscosity_PEG_H2O_all_atom.sh Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" Shell Script - 542 B - MD5: 9123a6bfc16d35760031f2f79867614f Bash script to execute viscosity measurement in GROMACS
waterPEGmixture.ipynb Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" Jupyter Notebook - 23.6 KB - MD5: 761f97d6f22ce263c809d2d173133345 Jupyter notebook to create a PEG mixturre
Molecular simulation scripts for slit nanopores Mar 9, 2023 - NMR investigation of water confined by salt interface Gravelle, Simon; Holm, Christian; Schlaich, Alexander, 2023, "Molecular simulation scripts for slit nanopores", https://doi.org/10.18419/DARUS-3180, DaRUS, V1 GROMACS molecular simulation input files for slit nanopores made of NaCl and Na2SO4 solid walls, and filled with respectively NaCl and Na2SO4 solutions. Initial configuration with a given salt concentration can be generated using the Python script ConfigurationGenerator.py, and successive GROMACS runs can be performed by running the runall.sh Bash...

run_with_condor_coarse_grained.sh

Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"

Shell Script - 1.7 KB -

Bash file to run Espresso simulations on condor

run_with_condor_coarse_grained_viscosity_angular_potential.sh

Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"

Shell Script - 1.8 KB -

Bash file to run Espresso simulations

simulate_peg_coarse_grained.py

Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"

Python Source Code - 9.7 KB -

Python script for Espresso simulations

simulate_peg_coarse_grained_viscosity_measurements_angular_potential.py

Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"

Python Source Code - 9.1 KB -

Python script for Espresso calculation of viscosity

simulation_PEG_H2O_all_atom.sh

Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"

Shell Script - 532 B -

Bash script to execute NMR measurement in GROMACS

tip4peps.itp

Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"

application/vnd.shana.informed.formtemplate - 933 B -

GROMACS force field file

visco.mdp

Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"

Unknown - 2.7 KB -

GROMACS input file

viscosity_PEG_H2O_all_atom.sh

Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"

Shell Script - 542 B -

Bash script to execute viscosity measurement in GROMACS

waterPEGmixture.ipynb

Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"

Jupyter Notebook - 23.6 KB -

Jupyter notebook to create a PEG mixturre

Molecular simulation scripts for slit nanopores

Mar 9, 2023 - NMR investigation of water confined by salt interface

Gravelle, Simon; Holm, Christian; Schlaich, Alexander, 2023, "Molecular simulation scripts for slit nanopores", https://doi.org/10.18419/DARUS-3180, DaRUS, V1

GROMACS molecular simulation input files for slit nanopores made of NaCl and Na2SO4 solid walls, and filled with respectively NaCl and Na2SO4 solutions. Initial configuration with a given salt concentration can be generated using the Python script ConfigurationGenerator.py, and successive GROMACS runs can be performed by running the runall.sh Bash...

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