Re: iwrap & TIP3P model water

From: Jung-Hsing Lin <>
Date: Fri 22 Jun 2001 09:53:00 -0700 (PDT)

On Fri, 22 Jun 2001, Xiaolin Chuang wrote:

> mean that waters should move with only translation, not rotation. However,
> as I saw an animation of a trajectory, water molecules move by translation
> and rotation as well. Could you please tell me that how waters were treated
> during simulation?

For a rigid body, there are still 6 degrees of freedome left, namely,
three for translational motion, and three for rotational motion. It is
normal to see your water molecules rotating in the animation. What you
should check is the distribution of HOH angle and OH bond length. If
SETTLE (or SHAKE) is working fine, they should be very narrowly
distributed around the TIP3P model values.
Received on Fri Jun 22 2001 - 09:53:00 PDT
Custom Search