[gmx-users] Re: Adsorption layer of water molecules

ypca yarapalves at gmail.com
Fri Feb 8 17:25:39 CET 2013

The increase of the box volume occur in the beginning of the npt
equilibration. The analysis of pressure was like that:

Pressure nvt = fluctuates between 500 bar
Pressure npt = fluctuates 1 bar
Pressure in production stage = fluctuates 1 bar

Actually, the problem is that water molecules go very far away from the
These are links to the images of the protein in water, one view close and
another with a smaller zoom. It's like the box has exploded and water has
became free, like no interactions occur between the protein and water.


Thanks for looking into it!

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