[gmx-users] Restraining molecule near interface

[Deepak Ojha]

Hello ,

I performed a air water interface simulation and need to analyze water
dynamics at interface.
Can anyone tell me how to fix one water molecule in inteface region (z axis
in two dimensional slab of
3 angstrom)? Problem is that often molecule moves into the bulk in few ps.
If i can fix a molecule in region
for entire simulation, it would be easier to sample the properties.

Best regards
DeepaK Ojha
School Of Chemistry

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