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

[shyamala iyer]

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.

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