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KRAS4b molecular simulation data constructed by the automated system construction in MuMMI.
This dataset contains Multiscale Machine-Learned Modeling Infrastructure (MUMMI) Splash Run 2 simulations for Campaign 1. This dataset contains about 2,089,718 uncompressed files, totaling about 145 TB. The counts represent the files in a state that is approximate of the state found during a simulation campaign. The dataset contains simulation data with the following types of patch tarballs:
|
xtc.tar.gz |
A tarball that contains the system .tpr file and associated .xtc trajectory file. |
|
ddcmd.tar.gz |
A tarball containing all ddcMD inputs used in the simulation, .itp parameter files, snapshots to restart the simulation, and analysis/position data. |
|
createsims.tar.gz |
A tarball of the system (including intermediate files) as it was constructed by the automated system construction in MuMMI. |
This dataset also contains a macro file (macro.tar.gz).
KRAS4b coarse grained simulation data constructed by the automated system construction in MuMMI along with macro-scale input files and data for simulation
This dataset contains Multiscale Machine-Learned Modeling Infrastructure (MuMMI) Splash Run 4 simulations for Campaign 1. This dataset contains about 6,360,365 uncompressed files, totaling about 212 TB. The counts represent the files in a state that is approximate of the state found during a simulation campaign. The coarse-grained simulation data contains the following types of patch tarballs:
|
xtc.tar.gz |
A tarball that contains the system .tpr file and associated .xtc trajectory file. |
|
ddcmd.tar.gz |
A tarball containing all ddcMD inputs used in the simulation, .itp parameter files, snapshots to restart the simulation, and analysis/position data. |
|
createsims.tar.gz |
A tarball of the system (including intermediate files) as it was constructed by the automated system construction in MuMMI. |
This dataset also contains the following macro-scale input files:
|
Macro file and feedback data |
macro.tar.gz |
|
Machine learning files |
ml/ |
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Macro-patch data |
pfpatches/ |
RAS-RAF molecular simulation data constructed by the automated system construction in MuMMI.
This dataset contains Multiscale Machine-Learned Modeling Infrastructure (MuMMI) Splash Run simulations for Campaign 3. This dataset contains about 46,380,836 uncompressed files, totaling about 271 TB. The counts represent the files in a state that is approximate of the state found during a simulation campaign. The dataset contains simulation data with the following types of patch tarballs:
|
xtc.tar.gz |
Tarballs that contain the system .tpr file and associated .xtc trajectory file. |
|
ddcmd.tar.gz |
Tarballs containing all ddcMD inputs used in the simulation, .itp parameter files, snapshots to restart the simulation, and analysis/position data. |
|
createsims.tar.gz |
Micro-scale input files as it was constructed by the automated system construction in MuMMI. |
|
backmapping.tar.gz |
All-Atomistic (AA) input files and data |
|
amber.tar.gz |
AMBER simulation and analysis files |
This dataset also contains folders for macro, ml, and patches.
Collection of parameters and inputs files for running molecular dynamics computer simulations of RAS proteins associated with a lipid-based cell membrane model in water, as well as resulting time-trajectories of atomic motion in these simulations
This dataset contains 6,401 files that describe parameters and other inputs for running molecular dynamics computer simulations of RAS proteins associated with a lipid-based cell membrane model in water, as well as resulting time-trajectories of atomic motion in these simulations. Specifically, this dataset includes:
- Twenty-one (21) files containing generalized force field parameters.
- Twenty-two (22) files of similar format and content for each of 290 separate molecular dynamics simulations (22 * 290 = 6,380).
The total size of this dataset is 1.0 TB.
