Re: [AMBER] Water density near the protein suspiciously low

From: David Case <>
Date: Tue, 27 Dec 2016 21:08:34 -0500

On Tue, Dec 27, 2016, Chris Moth wrote:

> Is there any chance this is a long simulation, and the "missing waters"
> have wandered into other periodic cells - and you not wrapped them back
> into the main cell for analysis?
> Are the dimensions of the simulation cell also changing dramatically
> between AMBER and GROMACS?

Or, what is pretty much the same thing: what are the densities of the two
simulations? But Chris' suggestion seems like the first one to rule in or


AMBER mailing list
Received on Tue Dec 27 2016 - 18:30:03 PST
Custom Search