[gmx-users] Implementation of SHAKE

Mario Fernández Pendás mariofp77 at gmail.com
Wed Oct 22 18:06:10 CEST 2014

Dear all,

Am I right if I say that the SHAKE algorithm is implemented in GROMACS
following the ideas presented in "A fast SHAKE algorithm to solve distance
constraint equations for small molecules in molecular dynamics simulations"
by Kräutler,van Gunsteren and Hünenberger?


Thank you very much.

Mario Fernández-Pendás

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