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

[Mark Abraham]

On Wed, Oct 29, 2014 at 1:20 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 10/29/14 7:23 AM, Chandan Choudhury wrote:
>
>> Thanks Mark
>>
>> Is the Potential-Switch Algorithm is implemented in gmx 466?
>> When I used Potential-Switch, grompp does not produce any error.
>>
>>
> Yes, it is implemented, otherwise you would get a fatal error.
>

You will also see mdrun's log file acknowledge that setting in the
parameter dump it produces early in the run.

Mark


> -Justin
>
>
>  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...”*
>>>> --
>>>> Gromacs Users mailing list
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>>
>>
>>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 629
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
>
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