Holm group

Featured Dataverses

In order to use this feature you must have at least one published or linked dataverse.

Publish Dataverse

Are you sure you want to publish your dataverse? Once you do so it must remain published.

Publish Dataverse

This dataverse cannot be published because the dataverse it is in has not been published.

Delete Dataverse

Are you sure you want to delete your dataverse? You cannot undelete this dataverse.

File Type: Code

31 to 40 of 57 Results

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
merge_traj_file_angular_potential.sh Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" Shell Script - 678 B - MD5: 77c6285f231b79b7867ec6d3b2451da2 Bash script to merge trajectory
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
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
determine_swelling_equilibrium_paper.py Oct 24, 2022 - Electronic Supporting Information and Data for: Simulations Explain the Swelling Behavior of Hydrogels with Alternating Neutral and Weakly Acidic Blocks Python Source Code - 22.4 KB - MD5: 095335829d24d4a78c06db96b9e27b05

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

merge_traj_file_angular_potential.sh

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

Shell Script - 678 B -

Bash script to merge trajectory

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

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

determine_swelling_equilibrium_paper.py

Oct 24, 2022 - Electronic Supporting Information and Data for: Simulations Explain the Swelling Behavior of Hydrogels with Alternating Neutral and Weakly Acidic Blocks

Python Source Code - 22.4 KB -

Add Data

Share Dataverse

Link Dataverse

Reset Modifications