Not all atoms have unique coordinates - revisited

From: Alberto Santana (
Date: Fri Oct 01 2004 - 18:52:27 CDT

Hi all,

We are getting the Warning: "Not all atoms have unique coordinates" and
energies like 99999999.9999. I checked the pdb file and all atoms have
unique coordinates. Changing the cell basis vectors does not work either.
Has NAMD gone mad???

Funny, we get the warning if the system is hydrated, removing the water
molecules makes the warning go away.

Any ideas?

Alberto Santana, Ph.D.
Department of Chemistry
University of Puerto Rico - Mayaguez
P.O. Box 9019 Phone: (787) 832-4040 x3760
Mayaguez PR, 00681-9019

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