Re: Lagrange multiplier warning

2008-03-25 Thread Sébastien Morin
Hi Ed ! Thanks for these insights. Optimizing the CSA and bond length would, I think, allow a real better interpretation of dynamics if tested and showed to work perfectly... I hope someone with time and motivation will work on this one day... Cheers ! Séb Edward d'Auvergne wrote: On F

Re: Lagrange multiplier warning

2008-03-21 Thread Edward d'Auvergne
On Fri, Feb 22, 2008 at 6:03 PM, Sébastien Morin <[EMAIL PROTECTED]> wrote: > Hi, > > I am trying to use the full_analysis.py script for optimizing model m11 > to m15 (m1 to m5 with CSA) for a system for which I have datasets at > three magnetic fields (500, 600, 800 MHz). > > The optimization

Lagrange multiplier warning

2008-02-22 Thread Sébastien Morin
Hi, I am trying to use the full_analysis.py script for optimizing model m11 to m15 (m1 to m5 with CSA) for a system for which I have datasets at three magnetic fields (500, 600, 800 MHz). The optimization is quite long, but this could be due to the algorithm used. I'll thus try to optimize mod