[gmx-users] File editing - only one layer of water around a molecule
lara.bunte at yahoo.de
Tue May 1 20:40:55 CEST 2012
There is a new problem :-(
If I used the commands
g_select -s molecule.pdb -select '"Close to ISO" resname SOL and within 1.2 of resname ISO'
trjconv -n index.ndx -f molecule.pdb -s molecule.pdb -o output.pdb
I got only water in my output.pdb
Than I tried all 8 possible permutations of ISO and SOL in g_select and I always got only water or only the molecule without any water.
But what I need is the molecule and only three layers of water around the molecule.
What is the problem?
Thanks for helping me.
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