Subject: Re: CCL:Charmm DCD file format

From: Konrad Hinsen <[email-masked]>
Date: Fri, 20 Nov 1998 15:42:07 +0100

> Is there an easy way of converting DCD files between machine architectures
> ?

Here is one way to do it, using MMTK (see
http://starship.skyport.net/crew/hinsen/mmtk.html). The recipe is:

1) Convert the DCD trajectory to an MMTK trajectory, which uses the
   portable netCDF format. This must be done on the machine where
   the DCD file was generated.
2) Copy the netCDF file to the machine where you want to use the data.
3) Convert the netCDF trajectory back to DCD.

The disadvantege of this procedure is that you must have access to
both types of machine. If the difference between the two Fortran
binary file formats is just byte order, you might use a general tool
for converting Fortran files.

Morale: don't use non-portable file formats!
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From: Rick Venable <[email-masked]>
Date: Fri, 20 Nov 1998 14:23:11 -0500 (EST)

Note that CHARMM provides this facility via an intermediate formatted
file, created and decoded by the DYNAnmics FORMat/UNFOrmat commands,
respectively.  These utility commands have existed for well over the
past decade or so, and were designed explicitly for this purpose.  Of
course, you need CHARMM on both machine types to do this as well.

Moral: read the documentation

On Fri, 20 Nov 1998, Konrad Hinsen wrote:
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