PN 3-15

Bottom-up modeling of conducting porous materials via molecular simulation

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11 to 20 of 75 Results

ffnonbonded.itp Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" application/vnd.shana.informed.formtemplate - 640 B - MD5: e70ea3433f5a3f6e17b232ce8c379700 GROMACS force field file
forcefield.itp Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" application/vnd.shana.informed.formtemplate - 147 B - MD5: a7ce2f44d558912ecc10327d2501f952 GROMACS force field file
input_parameters.txt Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" Plain Text - 144 B - MD5: 74d18949cde9bd06231325e0ae46bcef Input parameters for Espresso simulations
merge_traj_file_angular_potential.sh Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" Shell Script - 678 B - MD5: 77c6285f231b79b7867ec6d3b2451da2 Bash script to merge trajectory
monomer.dat Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" Fixed Field Text Data - 159 B - MD5: 13212eb7abfe94b70dddaa64b0a25e8c GROMACS force field file
npt1000.mdp Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" Unknown - 2.6 KB - MD5: a63c05a23a37b59ac7660d52b92faa36 GROMACS input file
npt.mdp Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" Unknown - 2.6 KB - MD5: 54b040cdb9ce956fdbbba33293d53a33 GROMACS input file
nvt.mdp Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" Unknown - 2.3 KB - MD5: cb17b8953667ff518d68f0c49962a807 GROMACS input file
peg.itp Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" application/vnd.shana.informed.formtemplate - 3.8 KB - MD5: dbad88c084fca0317e10af3c98c54e48 GROMACS force field file
README.md Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" Markdown Text - 5.5 KB - MD5: 086ff41f176ff1ee54a2757c8613fced Instruction for using this repository

ffnonbonded.itp

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

application/vnd.shana.informed.formtemplate - 640 B -

GROMACS force field file

forcefield.itp

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

application/vnd.shana.informed.formtemplate - 147 B -

GROMACS force field file

input_parameters.txt

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

Plain Text - 144 B -

Input parameters for Espresso simulations

merge_traj_file_angular_potential.sh

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

Shell Script - 678 B -

Bash script to merge trajectory

monomer.dat

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

Fixed Field Text Data - 159 B -

GROMACS force field file

npt1000.mdp

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

Unknown - 2.6 KB -

GROMACS input file

npt.mdp

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

Unknown - 2.6 KB -

GROMACS input file

nvt.mdp

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

Unknown - 2.3 KB -

GROMACS input file

peg.itp

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

application/vnd.shana.informed.formtemplate - 3.8 KB -

GROMACS force field file

README.md

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

Markdown Text - 5.5 KB -

Instruction for using this repository

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