Hi all,
I'm converting my iron containing system from charmm type input files
to amber type using CHAMBER and I came across the following error:
chemicalSymbolToZ() cannot map symbol: FE, to a Z value
I found the cause of the problem. In the source code (file
$AMBERHOME/AmberTools/src/chamber/psfprm.f) there is a list of
chemical symbols and corresponding Z values which doesn't contain an
entry for FE.
I don't know the purpose of mapping chemical symbols to Z values. Is
an acceptable solution to simply add an entry for FE in the source
code and then recompile AmberTools?
Thanks in advance for you help,
Patrick
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Received on Wed Aug 17 2011 - 09:30:03 PDT
