VMD-L Mailing List

From: Jason Gans (jason_at_perceval.bio.cornell.edu)
Date: Mon Dec 08 1997 - 08:58:10 CST

> if this is not too much trouble: could you perhaps outline how
> complex a parser for isolating the machine-dependant fields from the dcd
> can be? An external trajectory conversion utility for those
> Intel-handicapped would appear to be much cleaner than incorporating
> that code into NAMD or VMD.

I have already jumped through this hoop, creating DCD files on AIX, SGI
and intel-linux machines and needing to view the results with VMD.

I have written a small program to perform the necessary byte swaping
operation on a DCD file (it also optionally sets the center of mass of a
DCD file to zero, so that the molecule is always centered in the VMD
screen).

The program can be downloaded from our FTP server if anyone is interested:

ftp://gwain.bio.cornell.edu/pub/dcd_endian.tgz

There is no documentation, but using the ``-h'' flag will give a list of
posible flags. Note! The program accepts DCD files written in float,
double or even long double (if the flag USE_LONG_DOUBLE in included in the
makefile) and writes a DCD file made of floats (so VMD can read it) - most
MD programs write DCD files made of float.

If there are any problems with the program, let me know.

Jason Gans