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31 to 40 of 264 Results
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
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
hydrogen_from_carbon.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 - 8.6 KB - MD5: 4ea07420cbbcdc453c865069c73322a7
Python script for converting trajectories
make_AAr.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 - 100 B - MD5: 499947faa1808af1defcfe3a0aab1ead
Python script for converting trajectories
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