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

[Justin A. Lemkul]

Vitaly Chaban wrote:
> Doesn't increased temperature work for this purpose?
> 
> 

REMD can be useful, yes, but generalized Hamiltonian exchange, using lambda to 
scale the interactions between molecules can be very effective, as well.

-Justin

> 
> On Wed, Jun 1, 2011 at 3:27 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
>>
>> 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
>>
>> --
>> ========================================
>>
>> 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
>>
>> ========================================
>>
> 
> 
> 

-- 
========================================

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

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