Bottom-up modeling of conducting porous materials via molecular simulation
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forcefield.itp
Mar 8, 2023 - Molecular simulation scripts for bulk solutions
application/vnd.shana.informed.formtemplate - 191 B - MD5: 51b7fe40e0280e7819331f72eb62827a
GROMACS ff file
ions.itp
Mar 8, 2023 - Molecular simulation scripts for bulk solutions
application/vnd.shana.informed.formtemplate - 3.2 KB - MD5: b621038172fe12df7882a12faff22fd6
GROMACS ff file
molecules.rtp
Mar 8, 2023 - Molecular simulation scripts for bulk solutions
Unknown - 609 B - MD5: 565cd3c04b78c92a0feefa4cf23f3050
GROMACS ff file
npt.mdp
Mar 8, 2023 - Molecular simulation scripts for bulk solutions
Unknown - 2.5 KB - MD5: f9d130d9337bb9728b1b714956955232
GROMACS input file
nvt.mdp
Mar 8, 2023 - Molecular simulation scripts for bulk solutions
Unknown - 2.2 KB - MD5: 9e289235eb40f670134e066c250dcce1
GROMACS input file
prod.mdp
Mar 8, 2023 - Molecular simulation scripts for bulk solutions
Unknown - 2.5 KB - MD5: 47bc3512ee7f79f7eeb50778c5d8f27e
GROMACS input file
README.md
Mar 8, 2023 - Molecular simulation scripts for bulk solutions
Markdown Text - 702 B - MD5: 6911101bd9e28fcef1923165b6ffbba7
README file explaining the content of the dataset
runall.sh
Mar 8, 2023 - Molecular simulation scripts for bulk solutions
Shell Script - 363 B - MD5: 1ce7eb8c5165aa6687338d831b920188
Bash script
runall.sh
Mar 8, 2023 - Molecular simulation scripts for bulk solutions
Shell Script - 363 B - MD5: 1ce7eb8c5165aa6687338d831b920188
Bash script
tip4peps.itp
Mar 8, 2023 - Molecular simulation scripts for bulk solutions
application/vnd.shana.informed.formtemplate - 933 B - MD5: 1e996387ad050a7f9b8fbc84ae4abd4e
GROMACS ff file
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