Hello everybody,
I am using amber15 to interface with g09 to do some exciting qm/md
with a metal center. However, when the interface goes to write atomic
symbols, it replaces my zinc with '^.^.', and unfortunately Gaussian
doesn't quite get emoticons.
Hence, I gotta ask, what's up and if there is an easy fix for it.
I think the line in question is:
write(iunit,'(a2,1x,3f25.16)') elementSymbol(qmtypes(i)), qmcoords(1:3,i)
Which gets back to the 'element_orbital_index' included, but I've not
found that yet.
Thank ye kindly,
-David
oh, also, this is a pretty dumb question but how do I reply on a
thread topic? or get individual replies to my conversation, I can't
seem to find settings for the mailing list control or generally how to
use it well.
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Received on Thu Dec 08 2016 - 08:30:03 PST
