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MolecularIn preparation
Amber, moleculardynamics at length
Simulation of proteins, nucleic acids and small molecules.The Amber force fields and the tools around them.
Not on the hub yet The image and its definition are being built and verified.
01Pick a machinecores, memory and a rate per hour
02Set it up oncekept on the volume between runs
03Run it, then stopstopped when the work is done
The application
A trajectory,one step at a time
Set the system up, run it long enough, and read what it did.
The Amber fields
ff19SB for proteins, GAFF for the small molecules beside them.
Set up with tleap
Solvate it, add the ions, then write the topology it will use.
pmemd on a card
The CUDA build carries the production runs that CPUs will not.
The status
Being built,and verified
When the image and its definition are done, it deploys by name like the rest.
Run AmberMD on your own machinePick a machine that meets it, and it opens about a minute after you ask.