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 <[EMAIL PROTECTED]>
Subject: Re: [gmx-users] regarding range checking error and constraint
errors in Lincs algorithm
To: Discussion list for GROMACS users <[email protected]>
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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