Re: [AMBER] question about bond command

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Sat, 24 Jul 2010 13:57:32 -0700

> I want to perform calculations at specific pH. How do I do this in Amber?

You must calculate the number of ions to use for the box of water
you will create, and add them with leap's addions command after
solvation. There is no way to simply request a pH.


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Received on Sat Jul 24 2010 - 14:00:04 PDT
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