[gmx-users] Re: Inconsisten shift Error

Justin A. Lemkul jalemkul at vt.edu
Tue Feb 23 20:21:45 CET 2010

teklebrh at ualberta.ca wrote:
>  Hi Justin,
> I just checked this error on the archive list but could not found a 
> reasonable answer ......
> I have done the energy minimization and it is ok Fmax less than 100
> but when I start equilibrating my system I got the following error..
> =================================================
>  There were 2 inconsistent shifts. Check your topology
> Warning: 1-4 interaction between 18851 and 18856 at distance 42.558 
> which is larger than the 1-4 table size 1.900 nm
> These are ignored for the rest of the simulation
> This usually means your system is exploding,

Here's the usual advice:



> tcoupl                   = V-rescale ; modified berendsen thermostat
> ; Groups to couple separately
> tc-grps                  = PAP TOL

What are PAP and TOL?  Are they of sufficient size to justify their own 
temperature coupling groups?


Other than that, you'll have to give some information about what your system is, 
how you built it, and what parameters (force field) you're using.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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