[gmx-users] scaling non-bonded interactions

[Da-Wei Li]

I remember that 1-4 won't be scaled in the free energy code, right?

dawei

On Wed, Jun 1, 2011 at 3:24 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:

>
>
> Kukol, Andreas wrote:
>
>> Hello,
>> Is it possible to globally scale all non-bonded interactions by a factor ?
>>  I know there are energy exclusion groups, but that is an all or nothing
>> approach, while I would like to reduce non-bonded interaction potentials to
>> e.g. 10% of their normal value.
>>
>> If this is not possible, I suggest to have this as an option in the
>> mdp-file.
>>
>>
> You can do this with the free energy code.
>
> couple-moltype = system
> init_lambda = 0.9
> couple_lambda0 = vdw-q
> couple_lambda1 = none
>
> Please note, though, that such settings will result in massive performance
> loss, even for small systems.  There is an open issue on the redmine server
> about this, but no resolution yet.
>
> -Justin
>
> --
> ========================================
>
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
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