[gmx-users] Restraining one water molecule - settles vs constraints

[Justin Lemkul]

On 10/26/17 9:19 AM, Hermann, Johannes wrote:
> Hi Justin,
>
> thanks for the quick response! Ahhh! I looked into the manual for [ 
> settles ] and  "i j   funct   length" is kind of misleading.
>
> So this should work, right?
>
> [ constraints ]
> ; i   j funct   length
> 1     2 1 0.09572
> 1     3 1 0.09572
> 2     3 1 0.15139
>

Yes. For reference, the contents of SETTLE are described in full in 
manual section 5.6, hopefully nothing is misleading there.

-Justin

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Justin A. Lemkul, Ph.D.
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Virginia Tech Department of Biochemistry

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