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Introduction
NAMD is a parallel molecular dynamics program for UNIX
platforms designed for high-performance
simulations in structural biology. This document describes how to use
NAMD, its features, and the platforms on which it runs.
The document is divided into several sections:
- Section 1
- gives an overview of NAMD.
- Section 2
- lists the basics for getting started.
- Section 3
- describes NAMD file formats.
- Section 4
- explains PSF file generation with psfgen.
- Section 5
- presents the potential functions,
non-bonded interactions, and full electrostatics.
- Section 6
- explains Generalized Born implicit solvent simulations.
- Section 7
- lists standard minimization
and dynamics parameters.
- Section 8
- lists performance tuning parameters.
- Section 9
- explains user defined forces.
conformation change calculations.
- Section 10
- describes collective
variable-based calculations.
- Section 11
- explains alchemical free energy calculations.
- Section 12
- presents accelerated sampling methods.
- Section 13
- lists runtime analysis options.
- Section 14
- provides hints for X-PLOR users.
- Section 15
- provides sample configuration files.
- Section 16
- gives details on running NAMD.
- Section 17
- gives details on installing NAMD.
We have attempted to make this document
complete and easy to understand and to make NAMD itself
easy to install and run.
We welcome your suggestions for improving the documentation or code
at namd@ks.uiuc.edu.
Subsections
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Up: NAMD 2.8 User's Guide
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namd@ks.uiuc.edu