[gmx-users] segmentation fault during equilibration

[Justin A. Lemkul]

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

-- 
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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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