SimTech EXC 2075 Project Network 3 "Data-integrated model reduction for particles and continua"
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Molecular simulation scripts for bulk solutions
Mar 8, 2023 - NMR investigation of water confined by salt interface
Gravelle, Simon; Holm, Christian; Schlaich, Alexander, 2023, "Molecular simulation scripts for bulk solutions", https://doi.org/10.18419/DARUS-3179, DaRUS, V1
GROMACS molecular simulation input files for bulk solutions of NaCl and Na2SO4. Initial configuration with different salt concentration can be generated using the Python script ConfigurationGenerator.py, and successive GROMACS runs can be performed by running the runall.sh Bash script.
atomtypes.atp
Mar 8, 2023 - Molecular simulation scripts for bulk solutions
Unknown - 355 B - MD5: e1f3747cba280eb7f8128a90ece45689
GROMACS ff file
conf.gro
Mar 8, 2023 - Molecular simulation scripts for bulk solutions
Unknown - 349.2 KB - MD5: fe6d6c868091c51d3fe2b21fabaaa009
GROMACS configuration file
conf.gro
Mar 8, 2023 - Molecular simulation scripts for bulk solutions
Unknown - 347.0 KB - MD5: d73eb0b9b42daae86ace25c00d7b991d
GROMACS configuration file
ConfigurationGenerator.py
Mar 8, 2023 - Molecular simulation scripts for bulk solutions
Python Source Code - 5.8 KB - MD5: a2cc5f1b04c68d5dff61c6ecdf634f7e
Python script
ConfigurationGenerator.py
Mar 8, 2023 - Molecular simulation scripts for bulk solutions
Python Source Code - 5.5 KB - MD5: f0a70e1a4e98a9ad9fed071cb414c8cd
Python script
ffbonded.itp
Mar 8, 2023 - Molecular simulation scripts for bulk solutions
application/vnd.shana.informed.formtemplate - 174 B - MD5: 4141eb1be04cd80d9b849423a91a408d
GROMACS ff file
ffnonbonded.itp
Mar 8, 2023 - Molecular simulation scripts for bulk solutions
application/vnd.shana.informed.formtemplate - 555 B - MD5: 508e85925c66246115c3cb1986196914
GROMACS ff file
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
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