Re: restart simulation

From: J. Rui Rodrigues (jrui_at_ci.uc.pt)
Date: Mon May 10 2004 - 17:10:25 CDT

Hi,
I had this error once when reading coordinates instead of velocities :-)
Are you really reading the restart.vel file for velocities (or
binvelocities)?

Rui Rodrigues

"Marcela P.Aliste" <marcela.aliste_at_biology.gatech.edu> escreveu:

> Hi
> I need to restart one of my simulations.
> I included all the restart files in the namd configuration files.
> I got the following error message when i tried to restart the simulation
> The temperature is 300K and it used t-couple options.
>
> ENERGY: 2016000 2503.6340 7428.0714 3859.4624 404.6930
> -601708.5679 57080.6286 0.0000 0.0000 104104.3550
> -426327.7234 296.1505 20328.1577 1073.2725 1837390.6460
> 20328.1577 1073.2725
> ERROR: Atom 1196 velocity is -253.714 -3095.27 -5952.82 (limit is 5000)
> ERROR: Atoms moving too fast; simulation has become unstable.
>
> Any suggestion how can i fix this problem?
> Thanks
> Marcela Alsite
>
>

-- 
J. Rui Rodrigues
Departamento de Química
Faculdade de Ciências e Tecnologia
Universidade de Coimbra
3004-535 Coimbra
Portugal

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