[gmx-users] water molecules (interfacial)
Mark.Abraham at anu.edu.au
Sat Nov 13 12:00:43 CET 2010
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
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