atila petrosian wrote:
Dear Mark and gromacs users
thanks for your time and attention.
how to make selection.dat file? what should be in that?
please clarify this new tool more. how can I obtain what I need (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)?
I don't know about g_select, but you can do this with g_dist -dist, as well.
-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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