[gmx-users] (no subject)

[Anton Feenstra]

David wrote:
> 
> On Tue, 2002-06-25 at 16:20, bxiong wrote:
> >  Dear users:
> > when I use the gromacs to minimize the protein, it always say it can
> > not convergence. I check the mail list. The answer also can not well
> > tackle this question.
> > If someone know how to do,please help me!
> > thanks very much!!
> > (I think this is a largest bug in the Gromacs and why the developer
> > does not solve it?   )
> 
> first of all, your mesage is not very informative. You should give
> information about tolerance for minimization, whether or not you use
> constraints and so on...

Even more first of all, your message should include a subject!

(We could even make it a policy that a message without subject 
 will not be posted to the list...)

> Furthermore, our time for development is limited, but you are welcome to
> help finding the bug. This is the point of free software.

Even further more, this is not a bug, but a limitiation of the 
methods and/or inherent accuracy of using computers to simulate
molecular systems. Probably you got the message 'Converged to 
machine precision, but not to the requested precision' which
simply means that you *do* have convergence, but the largest
force(s) in your system is/are still larger than you had hoped for.

-- 
Groetjes,

Anton
 ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Free University Amsterdam    |
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| ' __   | Feenstra at chem.vu.nl - http://www.chem.vu.nl/afdelingen/FAR|
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|  \__/  | "The Stingrays Must Be Fat This Year" (Red Hot Chili      |
|        | Peppers)                                                  |
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