[gmx-users] (3x3) Hessian matrix without minimization

Mark Abraham 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.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120614/6dcbb483/attachment.html>

More information about the gromacs.org_gmx-users mailing list