[gmx-users] Erroneously documented [ settles ] directive

[Berk Hess]

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: erikm at xray.bmc.uu.se
> To: gmx-users at 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
> erikm at xray.bmc.uu.se    http://xray.bmc.uu.se/molbiophys
> 
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