[gmx-users] SETTLE constraint

[Mark Abraham]

Hi,

The water .itp files distributed with GROMACS are all set up to use SETTLE
by default, e.g. via the [ settles ] directive.

Mark

On Mon, Jul 4, 2016 at 10:49 AM <amitbehra at chemeng.iisc.ernet.in> wrote:

> Hello users,
> I was going through a literature ( dx.doi.org/10.1021/ct300342n ). Here
> they use GROMACS 4.5 version and use SETTLE constraint for bonds in water
> I wanted to know how can I apply SETTLE method in GROMACS 5.1.2.
>
> Regards,
> Amit Behera
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