[gmx-users] regarding range checking error and constraint errors in Lincs algorithm
David van der Spoel
spoel at xray.bmc.uu.se
Thu Dec 20 07:24:03 CET 2007
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
typically a bad starting structure.
> 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,
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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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