VMD-L Mailing List

From: nmichaud_at_jhu.edu
Date: Fri Aug 10 2007 - 13:12:15 CDT

I was wondering if the VMD developers would be interested in releasing the
DCD reading header files (such as readdcd.h, endianswap.h, fastio.h) under
an opensource license (such as LGPL). I've written an analysis tool in
python (inspired by MDTools) that allows me to write scripts (or even work
interactively in Ipython) to perform many of the same geometric analysis
possible in CHARMM and VMD. Basically the module allows one to extract out
coordinate data into Numeric python arrays and then do any desired
processing, such as timeseries, orientation functions, order parameters,
etc.

I would like to release this library for general use, but the core of the
library wraps molfiles' dcd reading code, which I believe from reading the
copyright header are not redistributable. Thanks.

Naveen

---------------------------------------------------------------------
Naveen Michaud-Agrawal
Program in Molecular Biophysics
Johns Hopkins University
(410) 614 4435