ROCS

Previous: Front Matter Up: ROCS Next: 1. Theory

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Contents

• 1. Theory
  • 1.1 Molecular Shape
  • 1.2 Shape Characteristics and the Use of Gaussians
• 2. ROCS
  • 2.1 Introduction
  • 2.2 Input File Preparation
    • 2.2.1 The Database File
    • 2.2.2 The Query File
    • 2.2.3 Grid Queries
  • 2.3 Command Line Interface
    • 2.3.1 Required Parameters
    • 2.3.2 Optional Parameters
  • 2.4 Example Commands
  • 2.5 Report File
  • 2.6 Color Force Field
    • 2.6.1 Default Color Files
    • 2.6.2 Color File Format
• 3. Installation and Platform Notes
  • 3.1 Licenses
  • 3.2 Installation
  • 3.3 PVM
    • 3.3.1 PVM hosts file
    • 3.3.2 PVM Scaling
• 4. Utilities
  • 4.1 makerocsdb
  • 4.2 checkcff
  • 4.3 chunker
    • 4.3.1 Command Line Parameters
    • 4.3.2 Examples
• A. Release Notes
  • A.1 ROCS 2.3.1
    • A.1.1 Bug fixes
  • A.2 ROCS 2.3.0
    • A.2.1 Enhancements
  • A.3 ROCS 2.2
    • A.3.1 Enhancements
    • A.3.2 Bug fixes
  • A.4 ROCS 2.1
  • A.5 ROCS 2.0
• A. Bibliography

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				ROCS

Previous: Front Matter Up: ROCS Next: 1. Theory

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Documentation released on August 14, 2007.