[gmx-users] Gromacs 5 and Shake

luigi luigi.capoferri at gmail.com
Thu Nov 19 10:53:27 CET 2015

Dear Gromacs users,

I wanted to perform a simulation with gromacs v.5, using shake algorithm
to constraint bond lengths.
Looking at the mdp options, shake method is still available, however,
the particle decomposition algorithm has been dropped in gromacs 5, and
shake seems not to be compatible with decomposition of the system in
multiple domains.
I was wondering if there is a way to perform simulations with shake on
multiple threads. Every suggestion (related to the use of shake!) is

Thank you in advance,

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