[gmx-users] Increase temperature to 550K

[Justin A. Lemkul]

I agree with Mark's earlier comment; the water model alone is not the most 
immediate concern.  A colleague of mine is currently doing lots of 
high-temperature (up to 600 K) simulations of proteins in TIP3P using the AMBER 
force fields.  There are plenty of other methodological concerns (pressure 
coupling especially); a thorough search of the literature will give you some 
insights into what might be wrong.  Plenty of groups have successfully been 
doing high-temperature MD for a number of years.

-Justin

Chih-Ying Lin wrote:
> 
> Hi
> the water model is TIP3P.
> 
> Thanks
> Lin
> 
> 
> 
> I think the problem is hidden in your water force field model.
> 
> 
>  > The simulation system is merely water + one lysozyme.
>  > I increase temperate to 550K.
>  >
>  > Then, the simulation broke.
>  > The following message is shown.
>  >
>  > MX:hpc0011:Remote endpoint is closed, peer=00:60:dd:48:14:5b (hpc0010:0)
>  > mpiexec: Warning: task 0 exited with status 1.
>  > mpiexec: Warning: tasks 1-2 died with signal 9 (Killed).
>  > mpiexec: Warning: task 3 died with signal 11 (Segmentation fault).
>  >
>  >
>  > Anything wrong with the simulation?
>  >
>  > Thank you
> 

-- 
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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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