On Tue, 25 Nov 2008 20:39:37 +0530
"Suman Chakrabarty" <[EMAIL PROTECTED]> wrote:
Dear all,
is there an easy way to extract only the water molecules in the
hydration layer/shell around the protein/polymer chain? I need them
both for visualization of the trajectory and some analysis.
trjorder would order the solvent based on their distance to the
protein. Then you can use an index to generate a trajectory with only
XX water molecules ..
I can do this by writing my own program alright, but I wanted to know
if there is any in-built prescription within gromacs. I am not being
able to find it.
Thanks,
Suman.
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-----------------------------------------------------
XAvier Periole - PhD
- Molecular Dynamics Group -
Computation and NMR
University of Groningen
The Netherlands
-----------------------------------------------------
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