[gmx-users] Re:realloc Error !
zqiang320 at webmail.hzau.edu.cn
Tue Mar 6 01:38:32 CET 2007
Thank you for your advice,I always get one of these error message,
in same situation. I find that when I got box shift error message,there are
many lincs warning. I did not find some special message for memory not enough
> Qiang Zhong :
> > I have a complex protein which is predicted from cluspro server,I use it as
> > start structure,I want to know the complex will deformated to a new
> > which is NMR experiment result(it only include a fragment of protein).So I
> > know the two protein interaction information by MD.
> > I use energy minimize step to get optimize structure,but there Fmax always
> > I don't know how to do!
> You need an adequately minimized structure, but you won't be able to get
> Fmax of zero. "Adequate" just means that later when you heat the
> system and do your equilibration run that things do not fall apart.
> > Otherwise,I got another error message in same situation:
> > Fatal error:
> > Box was shifted at least 10 times. Please see log-file.
> When? During the minimization? What was different between when you got
> this error message and when you didn't?
> > I also don't know how to understand it.
> > Could you tell me reason?Thank you very much!
> Please be aware that in typed English, spaces are used after punctuation
> marks like commas, periods and interrogation marks (i.e. ',', '.', '?')
> in order to make the text easier to read.
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