[gmx-users] Re: Inconsisten shift Error

[Justin A. Lemkul]

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:

http://www.gromacs.org/Documentation/Terminology/Blowing_Up

<snip>

> 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?

http://www.gromacs.org/Documentation/Terminology/Thermostats

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

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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