[gmx-users] vdw-modifier in GROMACS 4.6.1.

[Mark Abraham]

It probably shouldn't do anything. However, at least the documentation
should be better here. Does it work? Does it differ from
vdw-type= Switch
vdw-modifier=None?

Mark


On Thu, Apr 11, 2013 at 2:13 PM, Chrisostomos Batistakis <
tomyvanbatis at gmail.com> wrote:

> Dear all
>
> I have started simulations with the GROMACS 4.6.1, but I am bit confused
> with the application of the vdw-modifier. As far as I understand, in the
> case of :
>
> vdw-type= cut-off
> vdw-modifier-Potential-Shift
>
> the result will be a LJ potential shifted by a constant in order to be zero
> at the cut-off distance. But in the case where:
>
> vdw-type= Switch
> vdw-modifier-Potential-Shift
>
> the Switch function already  modifies the potential and the forces in order
> to smoothly go to zero between the rvdw-switch and rdvw distances..
> What is then the role of the vdw-modifier in the latter case?
>
> Thanks in advance
> Tommy
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