[gmx-users] Both Steepest and Conjugate didn't converge

[David van der Spoel]

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.
________________________________________________________________________
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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