Velocity after heating

From: mustapha.hamdi_at_ensi-bourges.fr
Date: Mon Jul 18 2005 - 06:56:03 CDT

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Hi all,

 I have gradually heated my system over some ps to 300k, and when I’m
trying to apply position restrained MD using this script:

fixedAtoms on
fixedAtomsFile fix_mysysteme.pdb ;# only fix backbone.
fixedAtomsCol B
fixedAtomsForces on

 I have received the following error message (see attached .log file):

ERROR: Atom 3429 velocity is -16402.4 -14246.5 -6641.39 (limit is 10000)

 Did some one know why the velocities exceed its limit and is it possible
to change this limit?

Thanks for any help.

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

• application/octet-stream attachment: position_restrained.log

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