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Sander: 3. MD heating to 300 K EQUILIBRATION ACETONE: HEATING &cntrl imin=0, ! DEFAULT: Molecular Dynamics ! Nature and format of the input ntx=1, irest=0, ! DEFAULT: No restart ! Nature and format of the output ntpr=200, ! Steps for energy info in .out and .info ntwr=1000, ! Steps for restart file (.rst) ntwx=500, ! Steps for coordinates file (.crd) ntwe=500, ! Steps for energy file (.en) ! Potential function ntf=2, ! coordinates are read formatted / no initial velocities ! Bond interactions involving H-atoms omitted ! (use with ntc=2) longer dt possible ntb=1, ! DEFAULT: Periodic boundary conditions with constant volume cut=10.0, ! Non Bonded cutoff in Angstrom (DEFAULT 8.0) ! Frozen on restrained atoms ntr=1, ! Position restraint ! Molecular dynamics 300.000•1fs = 300 ps = 0.3 ns nstlim=300000, ! MD steps (at least > 10 ps, the relaxation time of water) dt=0.001, ! DEFAULT: Time step (in ps: 0.001 ps = 1 fs) dt should be one ! Temperature regulation order of magnitude smaller than the fastest process (rot./vib.) ntt=3, ! Langevin dynamics thermostat NVT canonical ensemble gamma_ln=1.0, ! Collision frequency of Langevin dynamics ig=71277, ! DEFAULT: Seed for pseudo number generator: ! change it at each restart! ... temp0=300.0, ! Reference temperature tempi=0.0, ! Initial temperature • 3-heating.inp: X-‐H DOF have lible influence on many proper4es: room temperature ini4al veloci4es calculated from forces (if 0) or from a Maxwell distribu4on at T=0K
Sander: 3. MD at 300 K (NVT ensemble) • 3-heating.inp (continued): ... SHAKE (Verlet) imposes constraints by the method of Lagrange undetermined mul4pliers. ! Shake bond length constraints(only for MD) removes bond stretching degrees of freedom ntc=2, ! Bonds involving hydrogens are constrained ! Pressure regulation ntp=0, ! DEFAULT: No pressure scaling pres0=1.0, ! DEFAULT: Reference pressure (in atm) taup=0.2 ! Pressure relaxation time (in ps) / Restraints on Acetone 5.0 restraint force constant („weak“) RES 1 END END EOF
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 39 and 40: Force field: Bonded terms (not used
Page 41 and 42: Acetone in Water: Electrostatic Int
Page 45 and 46: Running Gaussian 1. Set the envir
Page 49 and 50: Antechamber - automates the proce
Page 51 and 52: Antechamber - automates the proce
Page 53 and 54: Antechamber - rapid genera4on of
Page 55 and 56: Acetone: Pre-Equilibration • Clas
Page 57 and 58: Acetone: Topology File %VERSION VER
Page 59 and 60: Acetone in Water: Water Box - Autom
Page 61 and 62: Water Models - Water models diffe
Page 63 and 64: Water Models http://www.lsbu.ac.uk/
Page 65 and 66: Sander: Pre-Equilibration • 1. C
Page 67 and 68: Sander: Usage
Page 69 and 70: Sander: 1. Restrained Minimization
Page 71: Sander: 2. Unrestrained Minimizatio
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 and 128:
QM/MM: Dipole Moment Calculation -
Page 129 and 130:
QM/MM: Dipole Moment Calculation
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