electrostatic interaction energ. /delphi

From: Tommi Kajander <kajander.ganesh.core>
Date: Tue, 24 Jun 2003 15:39:51 -0400

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?

Tommi Kajander
Received on Tue Jun 24 2003 - 20:53:01 PDT
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