Theory & General Methodology
Introduction
Describing the System
The Potential Energy Surface
Empirical Fit of the Surface
Periodic Boundary Conditions
Nonbond Cutoffs
Cell Multipole Method
Ewald Sums
Constraints and Restraints
Forcefields
What Is a Forcefield?
Forcefields Supported by the
Discover
Program
Assignment of Forcefield Atom Types
Consistent Valence Forcefield (CVFF)
The CFF91 Forcefield
The ESFF Forcefield
The AMBER Forcefield
Minimization
Minimization - General Process
Minimization Algorithms
General Methodology
Example Calculation
Vibrational Calculations
Molecular Dynamics
Background
Integration Algorithms
The Choice of Timestep
Integration Errors
Stages and Duration of Dynamics Simulations
Statistical Ensembles
Temperature
Pressure and Stress
Constraints
General Methodology
References
Glossary - Please see the printed User Guide
File Formats - Please see the printed Files documentation
Main access page
Describing the System
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