Error in Force output in G94
- From: mlebret
-AatT- igr.fr (Marc Le Bret)
- Subject: Error in Force output in G94
- Date: Tue, 03 Sep 1996 18:51:52 +0200
Dear G94 users
I have a problem in the log file
After a geometry optimisation under constraint, the force under the line
Center Atomic Forces (Hartrees/Bohr)
seems to be right, but differs from the value -DE/DX written under
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
Is there any reason for that ?
******************************************************************
* Marc Le Bret *
* Laboratoire de Physicochimie et de Pharmacologie *
* des macromolecules biologiques CNRS URA147 *
* Institut Gustave Roussy 94805 Villejuif Cedex France *
* mlebret -AatT- igr.fr Tel (33 1) 45 59 49 79 FAX (33 1) 46 78 41 20 *
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