Re: [AMBER] Confusion in running QM/MMGBSA

From: David A Case <>
Date: Fri, 28 Aug 2015 21:34:08 -0400

On Sat, Aug 29, 2015, MOHD HOMAIDUR RAHMAN wrote:
> I am trying to run QM/MMGBSA for protein drugs system. For references, I
> look into AmberTool 15, page no. 631. The QM region is define in gb
> namelist variables (page no. 626) while in examples (page no 631) QM
> region defines in general namelist variables.
> Please suggest us Is typing mistake in examples. Please also suggest us how
> to proceed this.

I agree that there appears to be a mistake in the documentation.

"How to proceed"? Try some test calculations and see what happens.


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Received on Fri Aug 28 2015 - 19:00:03 PDT
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