[gmx-users] LINCS

[Justin A. Lemkul]

teklebrh at ualberta.ca wrote:
> Hi Justin,
> 
> I tried to run full MD after energy minimization in both vacuo and 
> water... went good but I got this ERROR once I try to run full MD.
> 
> Can you please help.....

There is something physically unrealistic about your model.  That's the case 
whenever you see a LINCS warning.  Without a more complete description of what 
you've done (minimization and equilibration protocol, initial construction of 
the model, etc) and the details of your simulation parameters, there's nothing 
more anyone can really say beyond a guess.

It appears that the wiki is down at the moment, but these pages have useful 
information (when the site comes back up):

http://oldwiki.gromacs.org/index.php/blowing_up
http://oldwiki.gromacs.org/index.php/Errors

And since LINCS errors have been posted thousands of times to the list, the 
archive should have some useful advice as well, so search here:

http://oldwww.gromacs.org/swish-e/search/search2.php

-Justin

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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