[gmx-users] scaling non-bonded interactions

[Justin A. Lemkul]

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

-- 
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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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