Molecular dynamics input scripts.
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21 to 30 of 45 Results
runall.sh
Mar 9, 2023 - Molecular simulation scripts for slit nanopores
Shell Script - 548 B - MD5: 1361742c3203faab21d182abc9ad8d5e
Bash script
runall.sh
Mar 9, 2023 - Molecular simulation scripts for slit nanopores
Shell Script - 548 B - MD5: 1361742c3203faab21d182abc9ad8d5e
Bash script
tip4peps.itp
Mar 9, 2023 - Molecular simulation scripts for slit nanopores
application/vnd.shana.informed.formtemplate - 933 B - MD5: 1e996387ad050a7f9b8fbc84ae4abd4e
GROMACS ff file
topol.top
Mar 9, 2023 - Molecular simulation scripts for slit nanopores
Unknown - 164 B - MD5: f630cf5c817b9271fa4fef71eb6831b1
GROMACS topology file
topol.top
Mar 9, 2023 - Molecular simulation scripts for slit nanopores
Unknown - 182 B - MD5: 372fdaff8d2edd874dce4f169a8f18bd
GROMACS topology file
Molecular simulation scripts for bulk solutions
Mar 8, 2023
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
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