[gmx-developers] b0=sqrt(rA) or b0=rA

[Roland Schulz]

Does it mean it is correct for F_G96BONDS but wrong for F_BONDS?

Roland

On Wed, Sep 16, 2009 at 1:32 AM, <hess at sbc.su.se> wrote:

> The (ridiculous) G96 bond type is harmonic in
> and stores the equilibrium distance squared.
>
> Berk
>
> > Hi,
> >
> > why is the sqrt in line 215 of gmxcheck.c:
> >       b0 = sqrt(idef->iparams[type].harmonic.rA);
> >
> > Is this a bug or something I don't understand?
> >
> > Roland
> >
> > --
> > ORNL/UT Center for Molecular Biophysics cmb.ornl.gov
> > 865-241-1537, ORNL PO BOX 2008 MS6309
> > _______________________________________________
> > gmx-developers mailing list
> > gmx-developers at gromacs.org
> > http://lists.gromacs.org/mailman/listinfo/gmx-developers
> > Please don't post (un)subscribe requests to the list. Use the
> > www interface or send it to gmx-developers-request at gromacs.org.
>
> _______________________________________________
> gmx-developers mailing list
> gmx-developers at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-developers
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-developers-request at gromacs.org.
>



-- 
ORNL/UT Center for Molecular Biophysics cmb.ornl.gov
865-241-1537, ORNL PO BOX 2008 MS6309
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20090916/8f16d66b/attachment.html>