On Mon, Dec 20, 2010, Markus Kaukonen wrote:
>
> 1) In ambertools manual (Version 1.4, April 25, 2010)
> In page 283, line 14
> > OLD
> newton( x, 3*m.natoms, fret, mme2, 0.00000001, 0.0, 6 );
> > should be
> newton( x, 3*m.natoms, fret, mme, mme2, 0.00000001, 0.0, 6 );
Thanks...this will be fixed in the next release, and I have added this to
the errata page for the Manual.
>
> 2) I get error bad periodicity: 6 when running
> >ier = newton(m_xyz, 3*m.natoms, fret, mme,mme2, dgrad, 0.0, 15);
> The correction was
> > I actually think I may have found the cause of the "bad periodicity"
> > statement. In the nab code, $AMBERHOME/AmberTools/src/sff/sff2.c, in line
> > 1386, you should insert "break;" in the line afterwards. To be more
> > precise:
> As stated in http://archive.ambermd.org/201009/0028.html
> (three months ago)
>
> To my understanding this had not been fixed at least for one week ago.
Please check bugfix.10, which was posted back in July.
...dac
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Received on Mon Dec 20 2010 - 06:00:03 PST
