Holm group

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161 to 170 of 389 Results

convert-AA-to-AAr.ipynb Oct 16, 2024 - Scripts and data for "Calculation of 1H-NMR relaxation rates from a model united-atom alkanes using reverse coarse-graining" Jupyter Notebook - 5.3 KB - MD5: 12f44313c96609319aad31b3a9a4f133 Notebook for converting the sample trajectory
converters.py Oct 16, 2024 - Scripts and data for "Calculation of 1H-NMR relaxation rates from a model united-atom alkanes using reverse coarse-graining" Python Source Code - 12.9 KB - MD5: 0a0cf0f74d7c2812e9154eaf793973d7 Python script for converting trajectories
convert-UA-to-UAr.ipynb Oct 16, 2024 - Scripts and data for "Calculation of 1H-NMR relaxation rates from a model united-atom alkanes using reverse coarse-graining" Jupyter Notebook - 3.7 KB - MD5: 7b6d39db15cec95232c5ed01de8b9e41 Notebook for converting the sample trajectory
ffbonded.itp Oct 16, 2024 - Scripts and data for "Calculation of 1H-NMR relaxation rates from a model united-atom alkanes using reverse coarse-graining" application/vnd.shana.informed.formtemplate - 13.2 KB - MD5: 7b6b5673a11d757ac41dad5b448df807 GROMACS force field
ffbonded.itp Oct 16, 2024 - Scripts and data for "Calculation of 1H-NMR relaxation rates from a model united-atom alkanes using reverse coarse-graining" application/vnd.shana.informed.formtemplate - 13.2 KB - MD5: 7b6b5673a11d757ac41dad5b448df807 GROMACS force field
ff_dum.itp Oct 16, 2024 - Scripts and data for "Calculation of 1H-NMR relaxation rates from a model united-atom alkanes using reverse coarse-graining" application/vnd.shana.informed.formtemplate - 1.2 KB - MD5: 4aa80dade9033ea807e6a742923175ec GROMACS force field
ff_dum.itp Oct 16, 2024 - Scripts and data for "Calculation of 1H-NMR relaxation rates from a model united-atom alkanes using reverse coarse-graining" application/vnd.shana.informed.formtemplate - 1.2 KB - MD5: 4aa80dade9033ea807e6a742923175ec GROMACS force field
ffnonbonded.itp Oct 16, 2024 - Scripts and data for "Calculation of 1H-NMR relaxation rates from a model united-atom alkanes using reverse coarse-graining" application/vnd.shana.informed.formtemplate - 213.8 KB - MD5: a8d65cfc06dfc24e9b773b95288d68cf GROMACS force field
ffnonbonded.itp Oct 16, 2024 - Scripts and data for "Calculation of 1H-NMR relaxation rates from a model united-atom alkanes using reverse coarse-graining" application/vnd.shana.informed.formtemplate - 213.8 KB - MD5: a8d65cfc06dfc24e9b773b95288d68cf GROMACS force field
forcefield.itp Oct 16, 2024 - Scripts and data for "Calculation of 1H-NMR relaxation rates from a model united-atom alkanes using reverse coarse-graining" application/vnd.shana.informed.formtemplate - 176 B - MD5: 803c4caf8d5db2c45b917c052c625cf0 GROMACS force field

convert-AA-to-AAr.ipynb

Oct 16, 2024 - Scripts and data for "Calculation of 1H-NMR relaxation rates from a model united-atom alkanes using reverse coarse-graining"

Jupyter Notebook - 5.3 KB -

Notebook for converting the sample trajectory

converters.py

Oct 16, 2024 - Scripts and data for "Calculation of 1H-NMR relaxation rates from a model united-atom alkanes using reverse coarse-graining"

Python Source Code - 12.9 KB -

Python script for converting trajectories

convert-UA-to-UAr.ipynb

Oct 16, 2024 - Scripts and data for "Calculation of 1H-NMR relaxation rates from a model united-atom alkanes using reverse coarse-graining"

Jupyter Notebook - 3.7 KB -

Notebook for converting the sample trajectory