Re: Rigid bonds

From: Peter Freddolino (
Date: Tue Oct 24 2006 - 17:33:14 CDT

Hi Rajan,

> The question I
> have is, does the heavy atom move during the readjustment of the H-X
> bond? If so, it doesn't seem to me that there would be much savings in
> computational time. Is this true? Thanks for your time,
The heavy atom does indeed move slightly. The computational savings come
from allowing you to use a longer time step (2 fs vs. 1 fs); the extra
effort required by rigid bonds doesn't come anywhere near doubling the
requirements for one timestep.


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