RE: AMBER: solvateCap minin and mdin for qm-mm dftb

From: Ross Walker <>
Date: Fri, 24 Aug 2007 09:57:55 -0700

> 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

|\oss Walker

| HPC Consultant and Staff Scientist |
| San Diego Supercomputer Center |
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Received on Sun Aug 26 2007 - 06:07:44 PDT
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