[gmx-users] Re:realloc Error !

Qiang Zhong zqiang320 at webmail.hzau.edu.cn
Sun Mar 4 13:06:09 CET 2007

  I have a complex protein which is predicted from cluspro server,I use it as a
start structure,I want to know the complex will deformated to a new conformation
which is NMR experiment result(it only include a fragment of protein).So I want to
know the two protein interaction information by MD.
  I use energy minimize step to get optimize structure,but there Fmax always >1.So
I don't know how to do!
  Otherwise,I got another error message in same situation:
Fatal error:
Box was shifted at least 10 times. Please see log-file.

  I also don't know how to understand it.
  Could you tell me reason?Thank you very much! 

> > Dear users:
> >      I simulate a large system which are 27062 atoms (include water),after
> > hours,I receive a error message:
> > Fatal error:
> > realloc for grid->nra (-410897240 bytes, file nsgrid.c, line 159,
> > 8cd3200)
> > 
> >     Could somebody tell me what wrong with it,what should I do?
> >     Thank you very much!
> Probably, equilibrate the system better. You'd need to tell us more 
> about what you're doing in order to get a better guess, however.
> Mark

More information about the gromacs.org_gmx-users mailing list