[gmx-users] regarding range checking error and constraint errors in Lincs algorithm

[David van der Spoel]

shyamala iyer wrote:
> Thanks for your suggestion Matt,
> I just tried tried setting the constraints to all-bonds in my em.mdp
> file and I still get the Range checking error. No idea on how to
> resolve the constraint error in Lincs algorithm that I had earlier
> either.
> 

typically a bad starting structure.


> Shyamala
> 
> 
> 
> Date: Wed, 19 Dec 2007 15:10:29 -0600
> From: Matt Wyczalkowski <maw2 at cec.wustl.edu>
> Subject: Re: [gmx-users] regarding range checking error and constraint
>        errors  in      Lincs algorithm
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> 
> Funny enough, I came across the same problem just earlier today, with
> the same large, negative ci value.
> 
> Setting the constraints as follows seemed to fix the problem,
> 
>    constraints         =  all-bonds
> 
> Good luck,
> 
> Matt
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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