Hi,
I had a doubt regarding the reading and analysis of .dcd dump files generated in lammps.
My main goal is to save space since in dealing with large systems,massive dump files are generated.
so i tried generating .dcd file instead of the normal txt or bin dumps. so is there any method in which
i can analyse the data in the .dcd file? And what exactly is the format of the .dcd dump generated?
thanks,
prateek
Comments below. Axel.
hi,
thanks for replying.
so does the xtc file format contain all necessary info. about the system?
if it doesn’t , is there any other way to keep all my info AND save space?
if it does, then is there any way to convert this format to analysable formats or analyse this file directly?
thanks,
prateek
hi,
thanks for replying.so does the xtc file format contain all necessary info. about the system?
it also only stores the coordinates, but that is not the point.
for as long as the coordinates is all you need, this approach
is perfect. since you are doing a classical MD, the other parameters
(like atom type, mass, etc.) don't change, so writing them out
repeatedly is a waste. of course, it all depends what your analysis
is going to be like and how you intend to do it. for almost anything
that i've been doing, it has been near perfect.
if it doesn't , is there any other way to keep all my info AND save space?
the only way to have customized output is the custom dump style
and the only way to save space with that would be to write it through
a gzip filter (if lammps is compiled that way).
if it does, then is there any way to convert this format to analysable
formats or analyse this file directly?
for large problems you _want_ binary files not only because of the space,
but because of the time it takes to parse them upon reading. but then
again, what is a good approach depends a _lot_ on what you are going
to analyze with the data and how your are going about it. there is no
"one true way(tm)". if you are looking for that, you need to take philosophy
classes or something alike. 
cheers,
axel.