[gmx-users] water molecules (interfacial)

atila petrosian atila.petrosian at gmail.com
Sat Nov 13 14:56:01 CET 2010

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.
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