AMBER Archive (2002)

Subject: RE: Reorder water in amber7

From: case (case_at_scripps.edu)
Date: Tue Jun 11 2002 - 08:53:59 CDT

>>
>> 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 ...

The reordering is only internal...when trajectories or
restart files are written, the original numbers are used.
So there should be no reason why this should prevent you
from following a particular water molecule.

...good luck...dac

==================================================================
David A. Case | e-mail: case_at_scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
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