atila petrosian wrote:
Dear Justin
are you sure g_dist -dist give me what I need. if so, how?
since, dist.xvg gives distance vs time and lifetime.xvg gives number of
contact vs time. while, I want number of water molecules (interfacial)
to be within 2.4 A distance from both the protein and the ligand during
simulation. also, exact numeration of each water being in interface
between protein and ligand.
If you've only obtained dist.xvg, then you haven't used the -dist flag, which is
a separate command line argument. Please see g_dist -h. I think g_select is
probably the better tool, but its lack of documentation at the moment makes it
very difficult to use. I think g_dist will provide you a suitable alternative.
-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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