AMBER Archive (2003)

Subject: electrostatic interaction energ. /delphi

From: Tommi Kajander (kajander_at_ganesh.core)
Date: Tue Jun 24 2003 - 14:39:51 CDT

Hello,
Would anybody know how i should provide
data (partial charges) in DELPHI (sorry if this is
 bit misplaced..) if i wish to calculate the contribution
of a single residue/group to interaction (binding).

ie should i have only the charge on this atom to get the
potential --but how do i get the free energies at
the remote sites (if they are not charged..??? do
i put these charges to the frc input file??)

has anybody done this?

Thanks,
Tommi Kajander