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modified on 11 September 2014 at 20:28 ••• 3,419 views
Release65:QMMM
From NWChem
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QMMM Simulations
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
Format of NWChem parameter file
Conversion from AMBER program parameter files to NWChem
