AMBER Archive (2004)

Subject: Re: AMBER: Adding residues

From: Bill Ross (
Date: Mon Aug 09 2004 - 14:23:08 CDT

>> 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 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.

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