Regarding Set force and move linear command work

Hello jeams.

You can try compute group group command.
That is declare atoms of the surface as one group and declare the rest as another group.

Hope this helps.
Let me know.

Arun

Hi Arun

Thank you for your comments

I have used something like this

compute 1 surface group/group gas

But unfortunately still now I could not find any interaction.

Thank you

Hi Arun

Thank you for your comments

I have used something like this

compute 1 surface group/group gas

But unfortunately still now I could not find any interaction.

​what do you mean by this? how did you "look" for interactions?​
please also see my comment to your original post.

axel.

Hi axel

Thank you for your comments

In my work, I am simulating some sort of organic electrolyte with a surface. according to literature, those electrolyte have to move towards the surface ( of course due to the force field ) and they will make electrical double layer, since I want to know the layer formation phenomenon of those electrolyte on surface I want to make the surface immobilized/ fixed in a position, However, unfortunately by using setforce/ movelinear command make the surface fixed in a position but electrolytes are not deposit on the surface. End of the day, actually I want a surface with fixed position as well as it will show a pairwise interaction with other molecules/ions surround it.

Thank you

Hi axel

Thank you for your comments

In my work, I am simulating some sort of organic electrolyte with a
surface. according to literature, those electrolyte have to move towards
the surface ( of course due to the force field ) and they will make
electrical double layer, since I want to know the layer formation
phenomenon of those electrolyte on surface I want to make the surface
immobilized/ fixed in a position, However, unfortunately by using setforce/
movelinear command make the surface fixed in a position but electrolytes
are not deposit on the surface. End of the day, actually I want a surface
with fixed position as well as it will show a pairwise interaction with
other molecules/ions surround it.

​as explained before, whether atoms move or whether they interact are two
completely separate issues.
if the mobile part doesn't behave as expected, you most likely applied the
force field incorrectly. there are many ways to mess up simulations...

axel.

Hi axel

Thank you

The force field parameter is already published so I think there no problem with force field, However, when I did`t apply any command like setforce/ moveliner/ then I found that the electrolytes were deposit on the surface, but the surface move very roughly. So I need a surface in a fixed position and I use the those command and found that the electrolytes are not deposit on the surface.

That is why I want to know, is it due to the setforce/ movelinear command?

Thank you

Hi axel

Thank you

The force field parameter is already published so I think there no problem
with force field, However, when I did`t apply any command like setforce/
moveliner/ then I found that the electrolytes were deposit on the surface,
but the surface move very roughly. So I need a surface in a fixed position
and I use the those command and found that the electrolytes are not
deposit on the surface.

That is why I want to know, is it due to the setforce/ movelinear command?

​nobody can say this based on your say-so without knowing in detail your
inputs. there are many ways how it can be messed up. MD is GI-CO, i.e.
everything you do has to be proper.

with that in mind, ​i already told you, there is a better way to immobilize
atoms.

axel.