Hi,
The manual is incorrect, settle takes one atom index.
I guess this was wishfull thinking on my part.
Settle does use three atoms, I don't like the current format.
Also there is the hidden restriction that with domain decomposition
all three atoms involved in settle should be in the same charge group.
Berk
> Date: Tue, 20 Oct 2009 12:09:03 +0200
> From: er...@xray.bmc.uu.se
> To: gmx-users@gromacs.org
> Subject: [gmx-users] Erroneously documented [ settles ] directive
>
> Hi users,
>
> I note that in the manual the [ settles ] directive is said to have
> three atom indices (Table 5.5 in my version of the manual). In practice,
> and at the end of the Constraints section in the manual, only one atom
> index is provided. Am I misunderstanding the table, or is this a
> discrepancy in the manual?
>
> --
> -----------------------------------------------
> Erik Marklund, PhD student
> Laboratory of Molecular Biophysics,
> Dept. of Cell and Molecular Biology, Uppsala University.
> Husargatan 3, Box 596, 75124 Uppsala, Sweden
> phone: +46 18 471 4537 fax: +46 18 511 755
> er...@xray.bmc.uu.se http://xray.bmc.uu.se/molbiophys
>
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