Re: [AMBER] constant pressure

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Mon, 5 Dec 2011 23:46:45 -0800

Yong Duan writes:

> The key here is to have ntc=2. This is necessary since you are using
> water. The typical water models, SPC, SPCE, TIP3P, TIP4P, etc., were all
> designed with fixed bond lengths.

This includes the artificial H-H bond, which with shake has the effect of
keeping the H-O-H angle rigid.


AMBER mailing list
Received on Tue Dec 06 2011 - 00:00:02 PST
Custom Search