[gmx-users] LINCS error

Justin A. Lemkul jalemkul at vt.edu
Fri Oct 9 17:49:17 CEST 2009

Yongchul Chung wrote:
> After EM, I got:
> Potential Energy  =  1.7242092e+05
> Maximum force     =  2.1079963e+03 on atom 675
> Norm of force     =  5.9417034e+01
> I think my system size is too big compared to the box size so I am going 
> to run the simulation with smaller number of molecules to see whether 
> this helps or not.

Well, it could be that things are too jam-packed.  Note that you have an 
extremely repulsive potential energy, and a very large Fmax.  Using the atom 
number printed, you should be able to deduce the location of this large force, 
and hopefully the source, which is likely causing your explosion.



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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