[MMTK] Difference in number of Torsion parameters between MMTK and Leap

Konrad Hinsen hinsen at cnrs-orleans.fr
Fri May 4 12:17:56 UTC 2007


On 03.05.2007, at 15:25, Mark Williamson wrote:

> In a similar vein to this (and may be of use to you), this relates  
> to a
> recent question I asked on the amber mailing list:
>
> http://amber.ch.ic.ac.uk/dev-archive/200704/0005.html
> http://amber.ch.ic.ac.uk/dev-archive/200704/0006.html
>
> Hence, I think the parm94.dat (amber_parm94) distributed with MMTK may
> need to have these changes applied.

Probably. MMTK implements what was described in the Amber force field  
documentation ten years ago. If I understand this exchange correctly,  
the parameter file has now been adapted to what was the original  
intention, so the new file is probably the right one for MMTK as  
well, except if the documentation has changed recently as well...

Konrad.
--
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Konrad Hinsen
Centre de Biophysique Moléculaire, CNRS Orléans
Synchrotron Soleil - Division Expériences
Saint Aubin - BP 48
91192 Gif sur Yvette Cedex, France
Tel. +33-1 69 35 97 15
E-Mail: hinsen at cnrs-orleans.fr
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