[gmx-users] lincs contraint failure

Mark Abraham mark.abraham at anu.edu.au
Sat Feb 25 06:57:42 CET 2006

> Dear all
> i am trying to simulate a zinc-finger peptide using explicit solvent and
> forcefield and backbone constraints . I have  managed to simulate using
coulomb cut off for electrostatics. But i would also like to simulate
> PME. when i run the simulation at step 0 it gives constraint failure and
stops. i am at a loss.
> I am attaching the mdp file and the log file
> I would very much appreciate any help

I can't see anything obviously wrong with the .mdp file. Check using diff
that the differences between it and whatever you modified it from are what
you expect. Answering the following questions might illuminate the
situation - What is your starting point? Are you using the configuration
you intend to use? Can you do a cut-off simulation from that point?


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