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

Mark Abraham mark.j.abraham at gmail.com
Thu Mar 3 13:31:39 CET 2016


Switched interactions were implemented with tables, because that was faster
back when that design decision was made. There's a recent publication at
http://md.chem.rug.nl/ that suggests useful faster alternatives.


On Thu, Mar 3, 2016 at 1:26 PM Dave Michael <dm.cid.lab at gmail.com> wrote:

> 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
> nb_kernel_ElecNone_VdwCSTab_GeomP1P1_F_c
> 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?
> David
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