[gmx-users] increasing simulation time via temperature rising

[massimo sandal]

Hi Nazli,

Also, I doubt simulations beyond 400 K make any sense: not only such
conditions are implausible for a protein to exist in, but, as far as I
know, the force fields are not parametrized to work so far beyond room
temperature.

cheers,
M.

2015-05-18 9:05 GMT+02:00 Tsjerk Wassenaar <tsjerkw at gmail.com>:

> Hi Nazli,
>
> No, that's not related to temperature. Otherwise you'd probably see a
> trend. I guess with the 600K simulation you have another process that
> interferes and eats CPU. Mind that a simulation running on four/eight cores
> will be affected significantly by anything that uses a considerable part of
> a CPU.
>
> Cheers,
>
> Tsjerk
> On May 18, 2015 08:48, "nazli kashani javid" <nazlikjavid at gmail.com>
> wrote:
>
> > Hi all
> >
> > I'm studying effect of temperature on incredibly stable protein. I've
> > started simulating at 300K then, 400K and 500K. 30ns simulating takes
> about
> > 4days for these three temperature in a same system. when I want to run
> 30ns
> > simulation at 600K, it will take more than 20 days!!!!
> >
> > does rising temperature, have any affect on time of simulation?
> >  is this increasing in time reasonable?
> >
> > thanks
> > --
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