>> Could you please tell me what file (files) contain the
>> atomic charges, R* and epsilon values for metal ions like
>> Fe, Mg ...etc in amber?
>
> Look in your AMBERHOME/dat/leap/parm/ directory.
> I believe the values you
> are looking for will be in a parm*.dat file (i.e. parm99.dat)
The atomic charges depend on the bond context of each atom,
so are in the prep.in or leap.lib files. For ions there is
AMBERHOME/dat/leap/lib/ions91.lib and AMBERHOME/dat/leap/ions94.lib -
see the ions*.cmd scripts to see how the libs are built.
Bill
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Received on Mon Aug 09 2004 - 20:53:01 PDT
