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 <jalem...@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
========================================
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