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

[Justin Lemkul]

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.

-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...”*
>>> --
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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

==================================================