Re: [gmx-users] Switching functions for only some molecules

2013-03-04 Thread Justin Lemkul
On 3/4/13 12:50 AM, Jeff Yew wrote: 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 "coulom

[gmx-users] Switching functions for only some molecules

2013-03-03 Thread 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 = Switc