Re: [AMBER] addions or solvate-which one first

From: Bill Ross <>
Date: Sat, 13 Mar 2010 12:25:58 -0800 (PST)

> If you add ions after adding water molecules, your ions will be
> mostly placed near the boundary of the periodic box.

This is not correct, unless someone has rewritten this function.
Ions will be placed as close as if they were placed first, except
the nearest water will be removed and the ion placed there.

Place ions first, and more waters will be removed due to partial


AMBER mailing list
Received on Sat Mar 13 2010 - 12:30:04 PST
Custom Search