[gmx-users] Erroneously documented [ settles ] directive
gmx3 at hotmail.com
Tue Oct 20 12:53:15 CEST 2009
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.
> 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
> gmx-users mailing list gmx-users at gromacs.org
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
What can you do with the new Windows Live? Find out
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users