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电子尺度

CASTEP

2024-06-19Job Control
2024-06-19Stress
2024-06-19Solvation energy
2024-06-19Population analysis
2024-06-19Polarization
2024-06-19Polarizability, IR and Raman spectra
2024-06-19Phonon Properties Setup
2024-06-19Phonons
2024-06-19NMR
2024-06-19Electronic excitations
2024-06-19Electron localization
2024-06-19Density of states
2024-06-19Core level spectroscopy
2024-06-19Band structure
2024-06-19Properties

DMOL3

2024-06-19Job Control
2024-06-19Population
2024-06-19Orbitals
2024-06-19Optics
2024-06-19Fukui function
2024-06-19Frequency
2024-06-19Electrostatics
2024-06-19Electron density
2024-06-19Density of states
2024-06-19Band structure
2024-06-19Properties
2024-06-19DFT-D
2024-06-19Solvent
2024-06-19Orbital Cutoff
2024-06-19k-points

ORCA

分子尺度模拟

GROMACS

2024-06-13gmx xpm2ps
2024-06-13gmx sasa
2024-06-13gmx rdf
2024-06-13gmx make_ndx
2024-06-13gmx insert-molecules
2024-06-13gmx hbond
2024-06-13gmx densmap

GULP

2024-06-19Job Control
2024-06-19Electric field gradient
2024-06-19Potentials
2024-06-19Brillouin zone path
2024-06-19Frequencies
2024-06-19Lattice properties
2024-06-19Properties
2024-06-19Anneal Dynamics
2024-06-19Surface Calculations
2024-06-19Observables
2024-06-19Forcefield Types
2024-06-19Fit Forcefield
2024-06-19Dynamics
2024-06-19Geometry Optimization
2024-06-19Solvent

FORCITE

2024-06-21Non-Bond options
2024-06-19Job Control
2024-06-19Forcite Preparation
2024-06-19Energy
2024-06-17Solvation Free Energy
2024-06-17Mechanical Properties
2024-06-17Cohesive Energy Density
2024-06-17Confined Shear
2024-06-17Anneal
2024-06-17Quench
2024-06-17Dynamics
2024-06-17Geometry Optimization
2024-06-17Quality
2024-06-17Task
2024-06-17SET UP

介观尺度

MARTINI

Mesocite

2024-06-21Job Control
2024-06-21Non-Bond options
2024-06-21Forcefield types
2024-06-21Energy
2024-06-20Shear
2024-06-20DPD
2024-06-20Advanced
2024-06-20Barostat
2024-06-20Thermostat
2024-06-20Initial velocities
2024-06-20Ensemble
2024-06-20Dynamics
2024-06-20Geometry Optimization
2024-06-20SET UP

多尺度耦合

kMC/MD

建模软件

VMD

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