[gmx-users] Error in equilibration

Justin A. Lemkul jalemkul at vt.edu
Tue Mar 25 11:22:38 CET 2008

> ewald_rtol      = 1e5

I don't know if this is related or not, but ewald_rtol is, by default, 1e-5, so
I suspect you've made a typo.

> step 0Warning: 1-4 interaction between 196 and 201 at distance 1.104 which is
> larger than the 1-4 table size 1.000 nm
> These are ignored for the rest of the simulation
> This usually means your system is exploding,
> if not, you should increase table-extension in your mdp file

Well, something's exploding, but you haven't given us any information about your
system.  To get more detailed help, you will have to tell us a little about what
you are doing.  What is in your system?  What force field are you using?  How
did you prepare the system?  Did the energy minimization step converge
appropriately to a nice, negative potential energy?



Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul at vt.edu | (540) 231-9080


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