[gmx-users] Re: Energy minimization problem(1-4 interaction at distance 3.540 is larger than the 1-4 table size 1.000 nm)

[David van der Spoel]

Arun kumar wrote:
> Hi Tsjerk and others,
>                     I tried to simulate one surfactant and one
> chloride ion in 500 waters and got similar type of errors. I mean my
> system got collapsed for l-bfgs minimization and for steepest descent
> the potential energy is a large number.(obviously some bad contacts).
> It seems the problem is with topology. Earlier I asked about what is
> meant by broken topology?? Can anyone tell what may ne the problem and
> also about what is meant by broken topology??
> 
> Thanks and Regards
> Arun Kumar
> M.E chem engg
> 
>

start with one surfactant in vacuum.

-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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