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

[Mark Abraham]

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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