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.
Mark
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
