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151 to 160 of 264 Results

simulate_reservoir_dynamical_tuning_diprotic_acid_exchange_interacting.py Jun 29, 2023 - Scripts and Data for "A Generalized Grand-Reaction-Method for Modelling the Exchange of Weak (Polyprotic) Acids between a Solution and a Weak Polyelectrolyte Phase" Python Source Code - 40.2 KB - MD5: cba134c518d6c5ea8ce24e88e097d851
simulate_reservoir_dynamical_tuning_monoprotic_acid_exchange_ideal.py Jun 29, 2023 - Scripts and Data for "A Generalized Grand-Reaction-Method for Modelling the Exchange of Weak (Polyprotic) Acids between a Solution and a Weak Polyelectrolyte Phase" Python Source Code - 25.6 KB - MD5: 77e721af8f29ceb81f42d9620c44e602
simulate_reservoir_dynamical_tuning_monoprotic_acid_exchange_interacting_test_approximate_khcl_initial_dh.py Jun 29, 2023 - Scripts and Data for "A Generalized Grand-Reaction-Method for Modelling the Exchange of Weak (Polyprotic) Acids between a Solution and a Weak Polyelectrolyte Phase" Python Source Code - 31.3 KB - MD5: 9052c16665ad8195ec07c49df651c24a
simulate_reservoir_dynamical_tuning_monoprotic_acid_exchange_interacting_test_exact_khcl_initial_dh.py Jun 29, 2023 - Scripts and Data for "A Generalized Grand-Reaction-Method for Modelling the Exchange of Weak (Polyprotic) Acids between a Solution and a Weak Polyelectrolyte Phase" Python Source Code - 31.3 KB - MD5: a0dd8d745af910213a7a0939501d5ffd
Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" Mar 13, 2023 Gravelle, Simon; Beyer, David; Brito, Mariano E.; Schlaich, Alexander; Holm, Christian, 2023, "Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"", https://doi.org/10.18419/DARUS-3313, DaRUS, V1 Simulations and data analysis scripts for the publication "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations". The dataset contains two types of simulation scripts: all-atom simulation (GROMACS) and coarse-grained simulations (ESPRESSO). In both cases, the system is a polymer PEG bulk system. See the README fil...
analysis_NMRforMD.py Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" Python Source Code - 1.1 KB - MD5: c84e604a2412d78ac6b6a7373c0c853c Python script to analysis NMR relaxation time
analysis_NMRforMD.py Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" Python Source Code - 1.7 KB - MD5: 4b8117b44829db20a5e62a8e19a3dcf6 Python script for NMR calculation from Espresso trajectory
analyze_data_angular_potential.py Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" Python Source Code - 5.6 KB - MD5: 84efbaa3a2793f926e01fa6047ebf261 Python script for angular potential analysis
atomtypes.atp Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" Unknown - 301 B - MD5: c6fe738b7f3659f09aa132111df8cd2e GROMACS force field file
buildall.sh Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" Shell Script - 706 B - MD5: ceeeccefd808b3248ab276eae6ae72a0 Bash script to create GROMACS system

simulate_reservoir_dynamical_tuning_diprotic_acid_exchange_interacting.py

Jun 29, 2023 - Scripts and Data for "A Generalized Grand-Reaction-Method for Modelling the Exchange of Weak (Polyprotic) Acids between a Solution and a Weak Polyelectrolyte Phase"

Python Source Code - 40.2 KB -

simulate_reservoir_dynamical_tuning_monoprotic_acid_exchange_ideal.py

Jun 29, 2023 - Scripts and Data for "A Generalized Grand-Reaction-Method for Modelling the Exchange of Weak (Polyprotic) Acids between a Solution and a Weak Polyelectrolyte Phase"

Python Source Code - 25.6 KB -

simulate_reservoir_dynamical_tuning_monoprotic_acid_exchange_interacting_test_approximate_khcl_initial_dh.py

Jun 29, 2023 - Scripts and Data for "A Generalized Grand-Reaction-Method for Modelling the Exchange of Weak (Polyprotic) Acids between a Solution and a Weak Polyelectrolyte Phase"

Python Source Code - 31.3 KB -

simulate_reservoir_dynamical_tuning_monoprotic_acid_exchange_interacting_test_exact_khcl_initial_dh.py

Jun 29, 2023 - Scripts and Data for "A Generalized Grand-Reaction-Method for Modelling the Exchange of Weak (Polyprotic) Acids between a Solution and a Weak Polyelectrolyte Phase"

Python Source Code - 31.3 KB -

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

Mar 13, 2023

Gravelle, Simon; Beyer, David; Brito, Mariano E.; Schlaich, Alexander; Holm, Christian, 2023, "Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"", https://doi.org/10.18419/DARUS-3313, DaRUS, V1

Simulations and data analysis scripts for the publication "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations". The dataset contains two types of simulation scripts: all-atom simulation (GROMACS) and coarse-grained simulations (ESPRESSO). In both cases, the system is a polymer PEG bulk system. See the README fil...

analysis_NMRforMD.py

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

Python Source Code - 1.1 KB -

Python script to analysis NMR relaxation time

analysis_NMRforMD.py

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

Python Source Code - 1.7 KB -

Python script for NMR calculation from Espresso trajectory

analyze_data_angular_potential.py

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

Python Source Code - 5.6 KB -

Python script for angular potential analysis

atomtypes.atp

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

Unknown - 301 B -

GROMACS force field file

buildall.sh

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

Shell Script - 706 B -

Bash script to create GROMACS system

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