PN 3-15

Bottom-up modeling of conducting porous materials via molecular simulation

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1 to 10 of 75 Results

Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" Mar 13, 2023 - Holm group 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
charmm.file Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" Unknown - 1.3 KB - MD5: 70d27688bcc077d18ba0275a63453dc8 GROMACS force field file
em.mdp Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" Unknown - 1.1 KB - MD5: c01b23a2b5396e0a9cbf663f82a0ab8d GROMACS input file
endpatch.dat Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" Fixed Field Text Data - 113 B - MD5: 9a9aed9bb925bdbe975a24cf33e10b10 GROMACS force field file
ffbonded.itp Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" application/vnd.shana.informed.formtemplate - 2.2 KB - MD5: e749bf295b317dac2838a8edf497c46c GROMACS force field file

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

Mar 13, 2023 - Holm group

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

charmm.file

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

Unknown - 1.3 KB -

GROMACS force field file

em.mdp

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

Unknown - 1.1 KB -

GROMACS input file

endpatch.dat

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

Fixed Field Text Data - 113 B -

GROMACS force field file

ffbonded.itp

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

application/vnd.shana.informed.formtemplate - 2.2 KB -

GROMACS force field file

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