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581 to 590 of 692 Results
simulate_reservoir_dynamical_tuning_diprotic_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 - 32.2 KB - MD5: 21d3a7547022db67079ecde9f01e8ed0
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
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
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