Hello Francois,
Thanks a lot for your explanation and example provided.
I tested charge reproducibility using different sets of Cartesian coordinates
with your EtOH example (with 4 reorientations for EtOH).
The charges were reproducible with 4 reorientations for EtOH.
When I tested without 4 reorientations I got different charges set for
different sets of Cart. coord. as I expected.
I have questions as following:
1. How did you select 3 atoms and 4 reorientations (ex.EtOH) for the
rigid-body re-orientation algo. in R.E.D?
What is criteria to choose these 3 'well-defined' atoms?
I think that choosing orientations is really important to reproduce charges.
2. If I chose 3 well-defined atoms and reorientations for already published
molecules (ex. Cornell et al, 1995) and run using the rigid-body reorientation
algo. in R.E.D, would I have reproducible charges for published molecules?
3. Based on your last reply, multi-orientational RESP fit would give more
general RESP values....
That means that it is better to use as many orientations as possible?
How many orientations?
Thanks again.
Mikyung
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Received on Thu May 06 2004 - 22:53:01 PDT
