Dear Amber,
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 );
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.
terveisin, Markus
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Received on Mon Dec 20 2010 - 06:00:03 PST
