Lara Bunte wrote:
I still got the problem. What is wrong in this command:
g_select -s molecule_in_water.pdb -select '"Close to ISO" resname SOL
and within 0.5 of group "ISO"'
In the pdb. file ISO is for the molecule and SOL for the water.
Please help
The above command assumes "ISO" is a default group, like "Protein" or something
else. You can make selections based on any arbitrary residue name with
something like the following:
g_select -s molecule_in_water.pdb -select '"Close to ISO" resname SOL and within
0.5 of resname ISO'
Does that work?
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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