Hi, Steve. Thanks for responding to my question.
I’m only SHAKing the bond of the water molecules. Here is the corresponding input-file section:
group agua molecule >= 2
fix 1 agua shake 0.0001 20 0 b 1 a 1
group canal id <= 156
fix 2 canal wiggle z 0.0 0.5
fix 3 canal wiggle x 0.0 0.5
fix 4 canal wiggle y 0.0 0.5
The data file consists on the list of atoms, with full style. 180 atoms in total of which the firts 156 correspond to the rutile channel and 157-180 to the water molecules. Similarly, molecule id=1 corresponds to the rutile channel and mol id>=2 to the water molecules adsorbed to the surface. I only list the bonds and angles corresponding to the water molecules.
Thank you again for answering, I hope you can help me with this problem.
Estefania