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41 to 50 of 264 Results
make_carbon_from_AA.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 - 232 B - MD5: 14b8d2abe4c42eebbd92d190809961f6
Python script for converting trajectories
make_carbon_from_com.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 - 163 B - MD5: 512ff09c2d21e1cf95939f93ecfc2733
Python script for converting trajectories
make_united_atom.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 - 159 B - MD5: ec055dbbfc7d216986801575a0a343ed
Python script for converting trajectories
min.mdp
Oct 16, 2024 - Scripts and data for "Calculation of 1H-NMR relaxation rates from a model united-atom alkanes using reverse coarse-graining"
Unknown - 270 B - MD5: 7da8c76ff49346abce8ee16ddc4a4618
GROMACS input
min.mdp
Oct 16, 2024 - Scripts and data for "Calculation of 1H-NMR relaxation rates from a model united-atom alkanes using reverse coarse-graining"
Unknown - 269 B - MD5: 48e6661aad352fed358d6e7b80f0eefa
GROMACS input
npt.mdp
Oct 16, 2024 - Scripts and data for "Calculation of 1H-NMR relaxation rates from a model united-atom alkanes using reverse coarse-graining"
Unknown - 387 B - MD5: 1f19f4fa8ab0f7b73a4c7c5660a90209
GROMACS input
npt.mdp
Oct 16, 2024 - Scripts and data for "Calculation of 1H-NMR relaxation rates from a model united-atom alkanes using reverse coarse-graining"
Unknown - 387 B - MD5: 1f19f4fa8ab0f7b73a4c7c5660a90209
GROMACS input
nvt.mdp
Oct 16, 2024 - Scripts and data for "Calculation of 1H-NMR relaxation rates from a model united-atom alkanes using reverse coarse-graining"
Unknown - 327 B - MD5: 91fae1e9b84cd0f7796b852d514ef65f
GROMACS input
nvt.mdp
Oct 16, 2024 - Scripts and data for "Calculation of 1H-NMR relaxation rates from a model united-atom alkanes using reverse coarse-graining"
Unknown - 327 B - MD5: 91fae1e9b84cd0f7796b852d514ef65f
GROMACS input
prod.mdp
Oct 16, 2024 - Scripts and data for "Calculation of 1H-NMR relaxation rates from a model united-atom alkanes using reverse coarse-graining"
Unknown - 438 B - MD5: b24ea6e09c9bc8a233b6aca6ea1013ed
GROMACS input
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