[gmx-users] SHAKE for water

[Guillaume Chevrot]

Hi,

2013/10/30 Justin Lemkul <jalemkul at vt.edu>

>
>
> On 10/30/13 12:00 PM, Guillaume Chevrot wrote:
>
>> Hi,
>>
>> I was wondering if there is an option or a way to use the algorithm SHAKE
>> for the water molecules (instead of SETTLE).
>>
>>
> Never tried it, but I would assume
>
> define = -DFLEXIBLE
> constraint-algorithm = shake
>
>
thanks for the trick, I'll try.


> would do the trick.  Of course, that assumes that your water model was not
> parametrized to stay rigid with SETTLE (which most were)


Does that mean changing [ settle ] by [ constraints ] in the file spce.itp
is sufficient?

Thanks again!

Guillaume









> and that you're OK using SHAKE for everything else in your system, since
> you can only use one constraint algorithm.
>
> -Justin
>
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> Justin A. Lemkul, Ph.D.
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>
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