[gmx-users] Switching functions for only some molecules

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

You can't apply different nonbonded schemes to different elements of your system 
using .mdp options.  Try tabulated potentials.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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