[gmx-users] Switching functions for only some molecules

[Jeff Yew]

If I have water and solvent, and I only want to apply a short range switching function to the water - water interactions (not solvent - solvent or water - solvent), is it possible in Gromacs? I am interested in reproducing TIP4P-EW water.

If I add "coulombtype = PME-Switch" and "vdwtype = Switch" in the mdp file, it will apply to all interactions.

Thanks.

Jeff