From: Brian Bennion (brian_at_youkai.llnl.gov)
Date: Thu Nov 27 2003 - 21:49:25 CST
hello
Did you solve your previous problem with the charm++ error?
Because you have two atoms sitting on top of each other. Are there entries
further up in the log file suggesting that atom coordinates are not
unique? I suspect that you have at least two atoms with 0.000 0.000 0.000
coordinates in your pdb file that was created by psfgen....
Brian
On Thu, 27 Nov 2003, Hua Wong wrote:
> Is there a value I have to check especially for this kind of case?
>
> TCL: Minimizing for 400 steps
> ETITLE: TS BOND ANGLE DIHED
> IMPRP ELECT VDW BOUNDARY MISC
> KINETIC TOTAL TEMP TOTAL2 TOTAL3
> TEMPAVG
>
> ENERGY: 0 2685892.8098 -99999999.9999 -99999999.9999
> -99999999.9999 -515429.7900 99999999.9999 0.0000
> 0.0000 0.0000 -99999999.9999 0.0000 -99999999.9999
> -99999999.9999 0.0000
>
> INITIAL STEP: 1e-06
> GRADIENT TOLERANCE: nan
>
> Thanks
>
> Wong Hua
>
-- ***************************************************************** **Brian Bennion, Ph.D. ** **Computational and Systems Biology Division ** **Biology and Biotechnology Research Program ** **Lawrence Livermore National Laboratory ** **P.O. Box 808, L-448 bennion1_at_llnl.gov ** **7000 East Avenue phone: (925) 422-5722 ** **Livermore, CA 94550 fax: (925) 424-6605 ** *****************************************************************
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:37:10 CST