On 14/11/2010 12:21 AM, 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)?
IIRC g_select has some better documentation available once you run it
and ask for help, somewhat like make_ndx.
Mark
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