[gmx-users] Charge transfer

Alessandro.Maiorana at roma2.infn.it Alessandro.Maiorana at roma2.infn.it
Fri Jul 11 11:33:39 CEST 2008


Can I modify Gromacs' kernel? I want to introduce a little program, that
it calculate atoms' charges in operation of the interatomic distance. I
want to modify the Potential energy function. The scope is to calculate
the charge transferred by N(Hys) and/or Glu(O-) to Zn(2+). The charges on
Zn and the N or  O atom coordinated to Zn are not fixed but change during
the simulation, depending on the interatomic distance between Zn and the
O/N  atom at time step t.  I assume a linear dependence of the amount of
charge transfer on the distance (N/O - Zn). What does it ought to modify?
Can you help me? I hope to have been clear. Thanks for the help you going
to gave me.

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