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modified on 7 October 2010 at 13:50 ••• 129,192 views
QMMM
From NWChem
Revision as of 13:50, 7 October 2010 by
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Introduction
Topology and Restart Files
Prerequisites
QM region definition
Solvation
Permanent Constraints
Input File
QM Parameters
MM Parameters
QM/MM Parameters
Single Point Calculations
Ground State Energy and Gradient
Excited State Energy
Properties
ESP Charge Analysis
Potential Energy Surface Analysis
Optimization
Transition States
Hessians and Frequency
Reaction Pathway Calculations with NEB
Dynamics
Free Energy Calculations
Appendix
Conversion from AMBER program parameter files to NWChem|
