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
--
_ Nicolas Sapay ________________________ PhD student _
IBCP - Institut de Biologie et Chimie des Protéines
>> 7, Passage du Vercors
69367 Lyon cedex 07, France
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>> Fax : (33) (0)4 72 72 26 04
____________________________________ n.sapay_at_ibcp.fr _
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