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]
Mark
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