AMBER Archive (2003)

Subject: metallic ions

From: Marc Dobler (marc_at_mummy.tokai.jaeri.go.jp)
Date: Tue Feb 18 2003 - 03:10:29 CST

Dear Amber-list members,

i am looking for parameters of 3d metallic ions.
i did not find any in the parm94.dat or parm98.dat ...
only the mass of copper and iron appear in parm98.dat and parm99.dat ...

1. do you have any suggestion where i could find any ?
   if not, which ones from alcalino-ions would be suiteful ?
2. if such parameters exist, would they be very different from one oxydation
state to another (ex.: FeII and FeIII) ?

thank you for your suggestions !

Marc