Hi, all
I need some help with understanding how the 1-4 EEL calculation is done
in amber8. I want to increase the scee for certain atom pairs, otherwise
MD crashes. In the subroutine ephi in ene.f, the comment says "for ewald
calcs, 1-4 interactions are done in get_14_cg() or get_14_dipole()."
What does the rest of the ephi() do? It looks to me it does some 1-4 EEL
calculations. For PME, is the 1-4 EEL calculation done exclusively in
do_14_cg()?
Thanks in advance.
Regards,
Guanglei
Received on Wed Apr 05 2006 - 23:49:53 PDT
