AMBER Archive (2007)Subject: RE: AMBER: solvateCap minin and mdin for qm-mm dftb
From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Fri Aug 24 2007 - 11:57:55 CDT
> I'm sorry, my bad. I forgot that QMMM in amber9 does not support
> GB, either. You will not be able to use igb=10. (That is what
> specifies a GB simulation.)
Just to clarify here. Amber 9 supports GB for all methods with the exception
of DFTB. Note this is GB "not" PB. igb=10 actually specifies a PB method
which is NOT supported - it may work with a solvent cap here but is
"completely" untested.
All the best
Ross
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