Re: Energy minimization

From: Nicolas Sapay (n.sapay_at_ibcp.fr)
Date: Wed May 11 2005 - 11:06:15 CDT

Hello Mustapha,
your problem sounds like a van der Waals conflict (Cf. VDW >= 100.10e6).
Some vdW radius are probably interpenetrated themselves... Check the
atoms involved in interaction between the different parts of your
system. The problem may be there...

Nicolas
 

Le mer 11/05/2005 à 19:33, mustapha.hamdi_at_ensi-bourges.fr a écrit :
    Hi all,
    
    I’m running energy minimizing for a complex system and am getting the
    following message and the minimization process is stopped there:
    
    
    nfo: NONZERO IMPRECISION IN COULOMB TABLE: 7.88861e-031 (707)
    2.52435e-029 (675
    )
    Info: NONZERO IMPRECISION IN COULOMB TABLE: 1.65436e-024 (707)
    5.29396e-023 (761
    )
    Info: Entering startup phase 8 with 0 kB of memory in use.
    Info: Finished startup with 0 kB of memory in use.
    TCL: Minimizing for 5000 steps
    ETITLE: TS BOND ANGLE DIHED IMPRP
              ELECT VDW BOUNDARY MISC KINETIC
              TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG
    
    ENERGY: 0 3807.6687 -1.#IND 1153.0669 1.#QNB
         -2845.0458 99999999.9999 0.0000 0.0000 0.0000
             1.#QNB 0.0000 1.#QNB 1.#QNB 0.0000
    
    INITIAL STEP: 1e-006
    GRADIENT TOLERANCE: 1.#QNAN
    
    
    
    
    
    Thanks in advance,
    
    Mustapha
    
    
    
    
    
    
    
    
    --
    Mustapha Hamdi
    Laboratoire Vision et Robotique
    ENSI de Bourges
    10 Bd Lahitolle 18000
    Bourges France.
    Tel: (+33) 2 48 48 40 79
    GSM: (+33) 6 24 95 39 53
    Fax: (+33) 2 48 48 40 40
    email:mustapha.hamdi_at_ensi-bourges.fr
    

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