[MMTK] which function is used to calculate hessian matrix for all-atoms nma (Amber94 Force Field)?

Konrad Hinsen research at khinsen.fastmail.net
Thu Apr 5 20:20:16 UTC 2012


--On 5 avril 2012 15:15:31 +0800 qiancheng shen <qianchengshen at gmail.com> 
wrote:

>         Could anyone tell me which function in *.C codes is used
> to calculate hessian matrix for all-atoms nma (Amber 94)? I can't trace
> back.....

There is no single function for that. Every function that calculates energy 
contributions (bond, angle, dihedral, Lennard-Jones, electrostatic) also 
calculates the corresponding part of the Hessian matrix.

Konrad.






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