[gmx-users] extract water coordinate from xtc

[SeungPyo Hong]

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

-- 
--------------------------------------------------
'God used beautiful mathematics in creating the world.'
-Paul Dirac
'But he created too many objects.'
-Seungpyo Hong

Seungpyo Hong
Master student at PBIL(Protein BioInformatics Lab.) in KAIST, Daejeon Korea
Tel. (82)-18-372-2468
sphong_ at kaist.ac.kr
sp1020 at gmail.com
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