On 13/11/2010 9:12 PM, atila petrosian wrote:
Dear all
my system includes protein, ligand and water.
I want to obtain 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.
Look at the new g_select in GROMACS 4.5.x
Mark
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