[gmx-users] rerun problem

[Maira d'Alessandro]

I did it yet by using flexible water but I obtained different value of energy 
between the original and the rerun. is there an other way to turn off settle.
I put constraints= none yet.
tanks
-- 
Maira D'Alessandro   
e-mail : m.dalessandro at caspur.it  
  
Post-Doc researcher   
University of Rome "Tor Vergata"    
Dep. of Chemical Science and Technology  
Viale della Ricerca Scientifica, 00133 Roma   
tel 0039(0)672594905


Scrive David <spoel at xray.bmc.uu.se>:

> On Mon, 2003-11-10 at 18:15, Maira d'Alessandro wrote:
> > Hi!
> > I have still some problems with the rerun. at present the LJ(SR) as well
> as
> > other energies are quite good but some times I have settle error.
> > since the trajectory is still written and it worked I cannot understand why
> this
> > happens, can you give me some more tricks?
> > 
> >  
> >         Step           Time         Lambda      Annealing
> >          467000      934.00000        0.00000        1.00000
> > 
> > Wrote pdb files with previous and current coordinates
> > 
> > t = 934.000 ps: Water molecule starting at atom 5850 can not be settled.
> > Check for bad contacts and/or reduce the timestep.Fatal error:
> > t = 934.000 ps: Water molecule starting at atom 5850 can not be settled.
> > Check for bad contacts and/or reduce the timestep.
> > 
> If it doesn't crash the calculation then ignore it. Otherwise turn off
> shake/settle.
> 
> 
> > 
> > 
> > thanks in advance
> > maira D'alessandro
> -- 
> David.
> ________________________________________________________________________
> David van der Spoel, PhD, Assist. 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://xray.bmc.uu.se/~spoel
> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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