[gmx-users] LINCS vs SHAKE

Sai Pooja saipooja at gmail.com
Sat Oct 30 21:38:31 CEST 2010

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.


Quaerendo Invenietis-Seek and you shall discover.
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