[gmx-users] LINCS vs SHAKE

Justin A. Lemkul jalemkul at vt.edu
Sat Oct 30 21:40:54 CEST 2010

Sai Pooja wrote:
> For Replica exchange, is there any advantage of in using SHAKE over 
> LINCS(other than the stepsize)?
>  I am running an REM simulation and the simulation stops after running 
> for variable number of steps (100000, 10000000 etc.) because some bond 
> moves more than 30 degrees and LINCS gives a warning.

It has been said (check the archive) that LINCS is more stable.  Just because 
you're getting LINCS warnings does not mean the constraint algorithm is to 
blame, it's just the first algorithm that fails when your model physics implodes.


> Pooja
> -- 
> Quaerendo Invenietis-Seek and you shall discover.


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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