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Setup
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Overview of AmberTools20
Log in and environment set up in ARCHER
Preparing your PDB file
Parameterising your ligands
System set up
Energy minimisation
Thermalisation and Density equilibration
Adding missing LJ parameters and recentering coordinates
QM/MM monitorisation runs
All in one page (Beta)
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Amber Input Files
CP2K Input Files
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Preparing to run biomolecular QM/MM simulations with CP2K using AmberTools