[AMBER] Tethering water molecules in the receptor

From: George Tzotzos <gtzotzos.me.com>
Date: Sat, 04 Oct 2014 16:37:01 -0300

I read in Amber12 manual (Section 5.8.1, p.132)

leap recognizes water if the residue name is WAT or HOH. In later simulations, they may have to be tethered (more or less strongly) to their original positions to prevent them from "evaporating”.

I haven’t been able to find a way to tether WAT during long production MD simulations. Any ideas how to do so would be greatly appreciated.

Thanks in advance

AMBER mailing list
Received on Sat Oct 04 2014 - 13:00:02 PDT
Custom Search