[AMBER] Water-slab at constant pressure

From: jesus berlanga <jaberna888.gmail.com>
Date: Mon, 18 Dec 2017 21:38:52 -0500

Hello amber users,

I have been trying to get a water slab using about 300 water molecules to
stabilize using NPT=1 after equilibrating the system under NTB=1. But the
problem I keep Running into is the water slab seems to expand and never
reach a consistent density close to that of liquid water. If you have any
suggestions or steps I need to follow. Using tip3 waters.

Thank you.
AMBER mailing list
Received on Mon Dec 18 2017 - 19:00:04 PST
Custom Search