[gmx-users] Avoiding Cubic Spline Table non-bonded VdW kernel

Dave Michael dm.cid.lab at gmail.com
Thu Mar 3 13:25:44 CET 2016

Hey guys,

While trying to simulate a pure Martini water solvent (Solvent systems
<http://md.chem.rug.nl/index.php/example-applications2/solvent-systems>) (
water.gro <http://md.chem.rug.nl/images/applications/water/water.gro>,
water.mdp <http://md.chem.rug.nl/images/applications/water/water.mdp>,
water.top <http://md.chem.rug.nl/images/applications/water/water.top>) the
most used kernel for non-bonded interactions is

How can I modify the .mdp  to force gmx to use a kernel that computes the
force via pure floating-point computation and which one of these VdW
kernels is the most precise one?


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