[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
spoel at xray.bmc.uu.se
Sat May 5 20:13:08 CEST 2007
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 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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