[gmx-users] manipulation of trajectory data
InonShar at post.TAU.ac.IL
Mon Sep 8 12:51:46 CEST 2008
Hello GROMACS users!
I would like to preform arithmetic operations on trajectories which
are output from GROMACS simulations (e.g., to multiply the velocity of
atom 1 by that of atom 2, and average over time). I have read in the
mailing lists references to g_traj and other functions, but think the
more straightforward approach is to write a C code that can access the
GROMACS trajectory data and perform what I ask it to. This is said to
be done using the template C code in "template.c".
Can anyone send me a SIMPLE example of such a C program? The file
"template.c" has many comments, but I find it hard to understand.
If anyone has a simpler example along the lines of my interests,
please send me it!
Thanks very much in advance,
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