(GROMACS+)CP2K QM/MM Best Practice Guide
Overview:
QM/MM overview
System preparation:
System preparation
Selecting QM atoms
Input preparation:
CP2K MM setup
QM treatment
CP2K QM/MM parameterisation
GROMACS/CP2K interface QM/MM parameterisation
Running:
Building CP2K
Running QM/MM simulations
Understanding the CP2K output
CP2K Troubleshooting
(GROMACS+)CP2K QM/MM Best Practice Guide
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Index
Index