[gmx-users] segmentation fault during equilibration

Justin A. Lemkul jalemkul at vt.edu
Tue May 1 20:56:36 CEST 2012

On 5/1/12 2:50 PM, niaz poorgholami wrote:
> Dear Justin
> the results of EM was:
> Steepest Descents converged to Fmax<  1000 in 77 steps
> Potential Energy  = -3.6802272e+05
> Maximum force     =  8.9652832e+02 on atom 1556
> Norm of force     =  1.1512711e+02
>   thank you for your concern

All of that seems fine.  You'll have to investigate using the tips I linked 
before.  It is also possible that your topology is unstable.  The procedure you 
described before seems reasonable, but thorough parameterization can be very 
tricky and may require refinement.



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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