Re: Reorder water in amber7

From: Carlos Simmerling <>
Date: Tue 11 Jun 2002 07:36:04 -0400

to turn off this feature (to track water) you
can make sure that the MACHINE file
does not have the -ROWAT flag.
Using this flag does improve code
efficiency and noticably helps scaling on
our Linux cluster. Look at the code
for details (look for ifdef ROWAT).

----- Original Message -----
From: "Peter Varnai" <>
To: <>
Sent: Tuesday, June 11, 2002 4:38 AM
Subject: Reorder water in amber7

> Dear AMBER-group,
> "Reorder water Setup" appeared in the amber7 output
> files but I could not find documentation about it.
> What is the reason to do reordering of waters at each
> startup? This way I can't follow up the trajectory of a
> specific WAT in a concatenated trajectory? E.g. to see
> if the crystal waters have moved or not ...
> Thank you,
> Peter Varnai
Received on Tue Jun 11 2002 - 04:36:04 PDT
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