[gmx-users] LINCS error

[Justin A. Lemkul]

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

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
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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