[gmx-users] increasing simulation time via temperature rising

Tsjerk Wassenaar tsjerkw at gmail.com
Mon May 18 09:05:07 CEST 2015

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.


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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