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Collab4exaNBody/exaStamp
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Overview
Build & Install
Beginner Guide
User Guide
Tutorials
microStamp MiniApp
References
About
exaStamp
Collab4exaNBody/exaStamp
Home
Overview
Overview
A little background
Code evolution
Features
Build & Install
Build & Install
Linux
Installation with Spack
CMake
Installation with CMake
Running your simulation
Beginner Guide
Beginner Guide
Getting Started
Getting Started
Building Blocks
Configuration files
YAML
YAML basics
YAML extensions
Simulation Starter Pack
Simulation Starter Pack
Global Control
Particles Species
Simulation Domain
Input Data
Interatomic Potential
Numerical Scheme
Output Data
Working Example
User Guide
User Guide
Domain & Regions
Domain & Regions
Simulation Domain
Simulation Domain
Physical space vs Grid space
Defining the domain
Alternative ways for defining the domain
Modifying the domain
Spatial Regions
Spatial Regions
Defining regions
Restricting particle generation
Tracking particles in regions
Particles Features
Particles Features
Species
Input
Setters
Moleculer
Analysis
Output
Grids Features
Grids Features
Grid Flavor
Input
Setters
Analysis
Output
Ensembles & Constraints
Ensembles & Constraints
numerical_scheme
Generic push operators
NVE ensemble
NVT ensemble
NPT ensemble
Thermostats
Thermostats
Berendsen Thermostat
Langevin Thermostat
Deformation Paths
Energy Minimization
Repulsive Walls
Interatomic Potentials
Interatomic Potentials
Defining the interatomic potential
Pair Potentials
Pair Potentials
Strategies
Styles
Styles
Buckingham
Coulomb (cutoff)
Coulomb (Wolf)
Exponential-6
Exp6rf
Lennard-Jones
Ljexp6rf exp6
Ljexp6rf lj
Ljrf
Ljwolf
Reaction Field
Relax
Tabpair
Ziegler–Biersack–Littmark (ZBL)
Zero
EAM Potentials
EAM Potentials
EAM alloy
EAM Johnson
EAM Ravelo
EAM Sutton-Chen
EAM vniitf
EAM tabulated
MEAM Potentials
MEAM Potentials
MEAM
MEAM + LJ
Reactive Potentials
Reactive Potentials
LCHBOP - Long-range Carbon-Hydrogen Bond Order Potential
REBO - Reactive Empirical Bond Order Potential
Machine Learning Potentials
Machine Learning Potentials
SNAP - Spectral Neighbor Analysis Potential
NNP - Neural Network Potential
ACE - Atomic Cluster Expansion
Electrostatics Potentials
Electrostatics Potentials
Short range
Long range
Bonding Potentials
Bonding Potentials
Bond
Bond
Harmonic bond
OPLS bond
Quartic bond
No potential
Bend
Bend
Harmonic bending
OPLS bending
Quartic bend
No potential
Torsion
Torsion
Harmonic torsion
OPLS torsion
COMPASS torsion
0.5 COMPASS torsion
Cos_two
No potential
Improper
Improper
Harmonic improper
OPLS improper
No potential
Tutorials
Tutorials
Tutorial 1
Tutorial 2
Tutorial 3
Micro Editor
microStamp MiniApp
microStamp MiniApp
microStamp Installation
microStamp Installation
Linux
Installation with Spack
CMake
Installation with CMake
Running your microStamp simulation
microStamp Examples
microStamp Examples
Benchmarking MD potentials
References
References
Contribution papers
About
Energy Minimization
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