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Subsections

New features in version 2.3

Charmrun on All Platforms

The former conv-host is now charmrun and is present on all platforms. On some platforms this is a script which attempts to provide a uniform command format. Your results may vary but on any platform you can try charmrun namd2 +p<procs> <configfile>.

Simple Local Usage

Workstation network versions of NAMD no longer require the ability to rsh localhost or a nodelist file in order to run only on the local machine. The new option ++local spawns processes directly, as in charmrun namd2 ++local +p<procs> <configfile>\verb.

Support for Scyld Beowulf

NAMD has been ported to the Linux-based Scyld Beowulf operating system, which provides a single system image for PC clusters.

Building PSF Structure Files

A new tool, psfgen, has been added, which uses CHARMM topology files and PDB coordinate files to generate PSF structure files suitable for use with NAMD.

AMBER Input File Compatibility

NAMD can read AMBER parm (combined structure and parameter) and coordinate files as input. Output file formats are still limited to PDB and CHARMM DCD trajectory files.


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Next: NAMD and molecular dynamics Up: Introduction Previous: Introduction   Contents
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