[gmx-users] (3x3) Hessian matrix without minimization
Mark.Abraham at anu.edu.au
Thu Jun 14 09:19:51 CEST 2012
On 14/06/2012 5:04 PM, Hyuntae Na wrote:
> Dear All,
> I want to get a hessian matrix without minimizing a protein molecule.
> Essentially, I want to get the 3x3 hessian matrice of each atom (which
> is the diagonal term of the 3n x 3n hessian matrix). Would you help me
> to get it?
Check out manual section 7.4 for hints on which tools are useful for you
- then appendix D for more details.
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