Re: SHAKE or RATTLE algorithm

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Fri Apr 04 2014 - 15:44:45 CDT

On Apr 4, 2014 10:26 PM, "Ramin Ekhteiari" <ramin_ekh_at_yahoo.com> wrote:
>
> Hi,
>
> Would you please let me know the algorithm used by NAMD code for
restraining the bonds involving hydrogen atoms, is it SHAKE or RATTLE
algorithm?

Both.

>
> So appreciated for any advice
>
> Cheers,
> Ramin.

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