[gmx-users] force-switch as vdv-modifier

[Chandan Choudhury]

Thanks Mark

Is the Potential-Switch Algorithm is implemented in gmx 466?
When I used Potential-Switch, grompp does not produce any error.

It is not documented in the manual.

Chandan

On Wed, Oct 29, 2014 at 3:16 PM, Mark Abraham <mark.j.abraham at gmail.com>
wrote:

> Hi,
>
> This is implemented only in Gromacs 5
>
> Mark
>
> On Wed, Oct 29, 2014 at 8:06 AM, Chandan Choudhury <iitdckc at gmail.com>
> wrote:
>
> > Dear gmx users,
> >
> > I was trying to use the Force-Switch as the vdv-modifier with Verlet
> cutoff
> > scheme.
> > The use of Force-Switch produces the following error:
> >
> >
> >
> >
> >
> >
> > *ERROR 1 [file grompp.mdp, line 63]:  Invalid enum 'force-switch' for
> > variable vdw-modifier, using  'Potential-shift-Verlet'  Next time use one
> > of: 'Potential-shift-Verlet' 'Potential-shift' 'None'  'Potential-switch'
> > 'Exact-cutoff'*
> > I am using the 4.6.6 version of GPU enabled gromacs.
> >
> > Please let me know how do I circumvent the error.
> >
> > The snippet of the mdp file is here:
> >
> > ; NEIGHBOR SEARCHING
> > cutoff-scheme            = Verlet
> > nstlist                  = 10
> > ns_type                  = grid
> > pbc                      = xyz
> >
> > ; Method for doing Van der Waals
> > vdw-modifier              = force-switch
> > ; cut-off lengths
> > rvdw_switch              = 1.1
> > rvdw                     = 1.3
> >
> >
> >
> > Thanks
> > Chandan
> > --
> > Chandan Kumar Choudhury
> > National Chemical Laboratory, Pune
> > India
> >
> > *"All work and no play makes Jack a dull boy...”*
> > --
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-- 

--
Chandan Kumar Choudhury
National Chemical Laboratory, Pune
India

*"All work and no play makes Jack a dull boy...”*