[gmx-users] Re: scaling non-bonded interactions

[Justin A. Lemkul]

Vitaly Chaban wrote:
>> 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.
> 
> 
> I don't see much sense in such uniform scaling.
> 
> 

Such scaling can be useful for overcoming energy barriers and speeding up 
equilibration.  This function is hinted at in the description of the 
couple-moltype .mdp keyword.  I don't know if that's the intent here, but it 
certainly does have an application.

-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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