[gmx-users] Implementation of SHAKE

[Mark Abraham]

Hi,

No, it's the original, as cited in the manual.

Mark

On Wed, Oct 22, 2014 at 6:06 PM, Mario Fernández Pendás <mariofp77 at gmail.com
> wrote:

> 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?
>
>
> http://onlinelibrary.wiley.com/doi/10.1002/1096-987X%2820010415%2922:5%3C501::AID-JCC1021%3E3.0.CO;2-V/abstract
>
> Thank you very much.
>
> Cheers,
> Mario Fernández-Pendás
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