[gmx-users] Implementation of SHAKE

[Mario Fernández Pendás]

Hi Mark,

There was something in the matrix calculations that was not totally clear
to me. That is why I started to think in a different approach.
Now everything is fine.

Thank you very much,
Mario Fernández-Pendás
El 23/10/2014 01:15, "Mark Abraham" <mark.j.abraham at gmail.com> escribió:

> 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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