From: JC Gumbart (gumbart_at_ks.uiuc.edu)
Date: Mon Jul 18 2005 - 12:18:52 CDT
I find this is often a problem when using a large number of fixed
atoms. Instead, try restraining them with a large spring constant
("constraints" in the manual).
On Jul 18, 2005, at 6:56 AM, mustapha.hamdi_at_ensi-bourges.fr wrote:
> 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<position_restrained.log>
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