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21 to 30 of 264 Results
AA-molecule.xtc
Oct 16, 2024 - Scripts and data for "Calculation of 1H-NMR relaxation rates from a model united-atom alkanes using reverse coarse-graining"
Unknown - 187.1 KB - MD5: 0fc3e0124b36758f7e60b3e03e551b44
Trajectory sample
AA-single-molecule.gro
Oct 16, 2024 - Scripts and data for "Calculation of 1H-NMR relaxation rates from a model united-atom alkanes using reverse coarse-graining"
Unknown - 619 B - MD5: a17261995ea1e29108e8bf4681bdb55f
Trajectory sample
AA.tpr
Oct 16, 2024 - Scripts and data for "Calculation of 1H-NMR relaxation rates from a model united-atom alkanes using reverse coarse-graining"
Unknown - 60.3 KB - MD5: 99736e86071a68716c53b05d7fc8c21e
Trajectory sample
AA.xtc
Oct 16, 2024 - Scripts and data for "Calculation of 1H-NMR relaxation rates from a model united-atom alkanes using reverse coarse-graining"
Unknown - 187.6 KB - MD5: ecb8d24033fb90b8fa4c7e8773fd0937
Trajectory sample
C3H8.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 - 6.7 KB - MD5: f3cbd4dd322ca97cb91dea6d67f81a8c
GROMACS force field
conf.gro
Oct 16, 2024 - Scripts and data for "Calculation of 1H-NMR relaxation rates from a model united-atom alkanes using reverse coarse-graining"
Unknown - 160.2 KB - MD5: 3539c01172802ed079eec717bad39632
GROMACS topology file
conf.gro
Oct 16, 2024 - Scripts and data for "Calculation of 1H-NMR relaxation rates from a model united-atom alkanes using reverse coarse-graining"
Unknown - 43.7 KB - MD5: 35c351cfe88058846a4050ebb9cd2529
GROMACS topology
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
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