[gmx-users] Both Steepest and Conjugate didn't converge
David van der Spoel
spoel at xray.bmc.uu.se
Thu Feb 9 08:48:05 CET 2006
Pradip Kumar Biswas wrote:
> Hi Prettina,
> I saw the reply of Tsjerk but I want to add that if we use 'simple'
> neighbor search
> (ns_type = simple) instead of 'grid', I always get pretty good lower
> energy for e.m.
> And once we use ns-type=grid, most of the time we encounter the message
> you got. Could you try your energy minimization with ns_type=simple?
If you can show me a system where this happens then I would be
interested in seeing it. These should be identical.
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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