Re: Re[2]: ERROR: Constraint failure in RATTLE algorithm for atom 127!

From: Charles Danko (dankoc_at_gmail.com)
Date: Thu Apr 14 2005 - 10:40:10 CDT

Try minimizing for at least 10,000 steps before running a simulation.

Good luck!

On 4/14/05, Hrant Gharabekyan <ghg_at_xalt.am> wrote:
> I had the same problem.
> I minimized my system, and use outputed coor file as input for
> simulation, there was generated same problem as your.
> When I put minimization and simulation options in same conf file
>
> # Minimization
> minimize 800
>
> #Simulation
> run 400000 ;# 10ps
>
> system normally simulated, if error generated again I use more long minimization.
>
> I read manuals and mailing lists, nothing about reason of that
> problem.
>
> Hrant
> Bioinformatics group of
> National Academy of Science of
> Republic of Armenia
>
>

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