SeungPyo Hong wrote:
Dear gmx-users,
I want to study the behavior of a certain water molecule near the active
site.
I can convert .xtc file into pdb file, but the file becomes too large
when I include all the water molecule in it.
Maybe I can incooperate only a small portion of water molecule.
But is there anyother way to extract coordinate from the .xtc file directly?
This is the procedure what I want to do:
1. extract coordinates of a frame.
2. analyze it. (Find a water molecule of interest and ...)
3. extract coordinates of the next step.
4. goto 2. until finish
Read section 7.4 of the manual, please. There's a utility that does
this, and the list of utilities there will suggest to you where to look
further to solve your own problem.
Mark
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