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QM/MM: Dipole Moment Calculation • Analysis – take the mean value to es4mate temperature and entropy effects due to the water environment – Dipole moment in water at 300 K: 4.50978 D – Dipole moment in the gas phase at 0 K: 3.08990 D – The dipole moment increases due to the water enviroment and temperature effect. • geometry varia4on with respect to the gas phase (temperature effect) • different polariza4on of the electronic wave func4on
QM/MM: Dipole Moment Calculation • Analysis – take the mean value to es4mate temperature and entropy effects due to the water environment – Dipole moment in water at 300 K: 4.50978 D – Dipole moment in the gas phase at 0 K: 3.08990 D – The dipole moment increases due to the water enviroment and temperature effect. • geometry varia4on with respect to the gas phase (temperature effect) • different polariza4on of the electronic wave func4on CPMD gas phase opt T = 0 K QMMM in water T = 300 K
Page 1 and 2:
From Molecular to Con/nuum Phys
Page 3 and 4:
Car-Parinello / Molecular Mechanics
Page 5 and 6:
Potential Energy Surfaces • Geome
Page 7 and 8:
Molecular Dipole Moments • Molecu
Page 9 and 10:
Quantum Mechanical Dipole Moments
Page 11 and 12:
Molecular Dipole Moments Alignment
Page 13 and 14:
Dipole Moment Of Acetone • Proced
Page 15 and 16:
Internal Coordinates Bond lengths
Page 17 and 18:
CPMD Input • General - Sec4ons:
Page 19 and 20:
CPMD Input • &SYSTEM … &END
Page 21 and 22:
Choosing the Plane Wave Cutoff •
Page 23 and 24:
CPMD Input • &ATOMS … &END (
Page 25 and 26:
CPMD Output • Header - Date whe
Page 27 and 28:
CPMD Output • Atoms: coordinates
Page 29 and 30:
CPMD Output • Distribu4on among
Page 31 and 32:
CPMD Output • Ini4al guess for
Page 33 and 34:
CPMD Output • Geometry op4miza4o
Page 35 and 36:
Page 37 and 38:
Page 39 and 40:
Force field: Bonded terms (not used
Page 41 and 42:
Acetone in Water: Electrostatic Int
Page 43 and 44:
Page 45 and 46:
Running Gaussian 1. Set the envir
Page 47 and 48:
Page 49 and 50:
Antechamber - automates the proce
Page 51 and 52:
Antechamber - automates the proce
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Antechamber - rapid genera4on of
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Acetone: Pre-Equilibration • Clas
Page 57 and 58:
Acetone: Topology File %VERSION VER
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Acetone in Water: Water Box - Autom
Page 61 and 62:
Water Models - Water models diffe
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Water Models http://www.lsbu.ac.uk/
Page 65 and 66:
Sander: Pre-Equilibration • 1. C
Page 67 and 68:
Sander: Usage
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Sander: 1. Restrained Minimization
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Sander: 2. Unrestrained Minimizatio
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Sander: 3. MD at 300 K (NVT ensembl
Page 75 and 76:
Vibrational Motions • High-‐f
Page 77 and 78: Statistical Thermodynamics • Cano
Page 79 and 80: Sander: 3. MD at 300 K (Heating)
Page 81 and 82: Sander: 4. MD at 300 K / 1 atm (NPT
Page 83 and 84: Analysis and Processing: Reimaging
Page 85 and 86: Ab initio MD • Born-‐Oppenhei
Page 87 and 88: Ab initio MD: CPMD • Adiaba4c se
Page 89 and 90: Ab initio MD: CPMD • How to con
Page 91 and 92: QM/MM: Production • Controlling
Page 93 and 94: QM/MM • Combina4on of accuracy
Page 95 and 96: QM/MM: Electrostatic interaction
Page 97 and 98: QM/MM: CPMD/GROMOS • Hamiltonian
Page 99 and 100: QM/MM: CPMD/GROMOS • Long-‐ra
Page 101 and 102: QM/MM: CPMD/GROMOS • Forces •
Page 103 and 104: QM/MM Input: Classical Input File T
Page 105 and 106: QM/MM Input: Classical Topology Fil
Page 107 and 108: QM/MM Input: Classical Topology Fil
Page 109 and 110: QM/MM Input: QM Part - CPMD Input &
Page 111 and 112: QM/MM Input: QM Part - CPMD Input &
Page 113 and 114: QM/MM Output: Simulated Annealing
Page 115 and 116: Car-Parrinello Lagrangian L = T −
Page 117 and 118: QM/MM Output: Simulated Annealing
Page 119 and 120: QM/MM Output: Simulated Annealing 9
Page 121 and 122: QM/MM: Test - Result: temperature
Page 123 and 124: QM/MM: Heating - Hea4ng of the s
Page 125 and 126: QM/MM: Production • QM/MM-‐CP
Page 127: QM/MM: Dipole Moment Calculation -
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