Patrick von Glehn wrote:
> Hi all,
Hi Patrick,
> I don't know the purpose of mapping chemical symbols to Z values.
It is used in the gb_radii assignment routines; you will probably not be
making use of that.
> Is
> an acceptable solution to simply add an entry for FE in the source
> code and then recompile AmberTools?
Yes, that is fine. Ultimately, that routine should have support for
every element in the periodic table, but seeing that there were only a
finite number of GB radii parameters, I did not populate that function
completely.
Regards,
Mark
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Received on Wed Aug 17 2011 - 11:00:06 PDT
