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Mean Free Energy Path
Contents
Index
CPMD/Gromos QM/MM Calculations
Subsections
General Overview
Input https for QM/MM CPMD
Starting a QM/MM run
Defining internal Gromos array dimensions
Defining the QM system
Files generated by the interface code
Hydrogen Capping vs. Link Atoms
Link Atom:
Hydrogen Capping:
What type of QM/MM calculations are available?
Costas Bekas 2008-09-04
