[gmx-users] Restraining molecule near interface

Deepak Ojha alwaysinthemind at gmail.com
Fri Aug 25 16:46:15 CEST 2017

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

"Selfishness is not living as one wishes to live, it is asking others to
live as one wishes to live"

More information about the gromacs.org_gmx-users mailing list