[gmx-users] data analysis on-fly

[David van der Spoel]

On Sat, 2 Mar 2002, Rui Qiao wrote:

>Dear all:
>	I am wondering if someone has tried to code some program into
>Gromacs to do data analysis on-fly. The huge data is filling up my disk
>very quickly (35GB in two weeks), so I have no choice.
>	I am eager to know in which source code that the positions
>and velocity of atoms are available (I guess they are available in the
>function that save the data to disk...). In addition, where should I start
>to look if I need Gromacs to read in some parameters that are needed in
>the analysis?
What kind of analysis do you want to do that is not already there? CHeck
out one of the simpler trajectory analysis programs if you want to do
something yourself. The contrib directory even has a ready template I
think.

Also, are you using xtc files for your trajectory? That saves a factor of
three compared to trr, but you can only store positions.


Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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