[gmx-users] second derivative of force

Mark Abraham Mark.Abraham at anu.edu.au
Wed Jun 21 10:44:37 CEST 2006

Nguyen Hoang Phuong wrote:
> Hi,
> thanks Mark for the suggestion. I made an mistake in writing the first 
> email. Actually, I need the first derivative of force, i.e, the second 
> derivative of total energy.
> Perhaps, a modification the code that computes the Hessian is a good 
> idea. To do this, does anyone know exactly where is the code such that I 
> just add the if command
> if(i==j){
> ...calculating the Hessian
> }

grep essian $GROMACS_DIR/src/*/*.[ch]


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