Re: [AMBER] solvent MD - poor equilibration

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Mon, 17 May 2010 12:31:12 -0700

> Now I ran 40 ps constant pressure
> simulation with taup = 0.1 (after 20 ps constant volume run).

I wonder if 40ps is enough. I suggest plotting density to see
how it is converging.
By the way, is your box cubic or truncated octahedron?

Bill

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Received on Mon May 17 2010 - 13:00:04 PDT
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