[gmx-users] Spherical Water Droplet

[Shraddha Parate]

Dear All,

I want to simulate a spherical water droplet with the protein inside it -
without the periodic boundary conditions.

I tried using pbc=no along with other parameters which have to be changed
in the .mdp file. (as given in the documentation). Accordingly, I set the
nstlist to 0 and ns-type to simple. I tried this step for the mdp file
while adding ions but it generates an error regarding Ewald.

Is this the right step for modifying the mdp file or should it be done in
the later steps? Also, which other parameters has to be changed along with
the ones specified? Is there a way to specify a radius for solvation in the
spherical shape or hemispherical shape?

Thank you in advance.
Best regards,
Shraddha