What do you need help doing? The instantaneous temperature will not be a
fixed value.
On Fri, Jun 29, 2018, 3:30 PM Chhaya Singh <chhayasingh014.gmail.com> wrote:
> after the equilibration step. I am doing the MD run.
> In that, I am getting temperature fluctuations of +/- 5 K .please help with
> this.
>
>
> On 29 June 2018 at 00:12, Chhaya Singh <chhayasingh014.gmail.com> wrote:
>
> > After the equilibriation also.. i got the same fluctuations in
> > temperature.
> >
> > On Fri, Jun 29, 2018, 12:10 AM David A Case <david.case.rutgers.edu>
> > wrote:
> >
> >> On Thu, Jun 28, 2018, Chhaya Singh wrote:
> >> >
> >> > Thank you for the information.it provided be a clear idea about the
> >> issue
> >> > that I was facing.
> >> > So now I have 1300 atoms in my system but during equilibration, I am
> >> facing
> >> > a lot, temperature fluctuations of +/- 7-8 K.
> >> > How to fix this. Can you help me with this.
> >> > myheat.out file contains this :
> >>
> >> If this is really a "heating" run, where the temperature goes from zero
> >> to 310K, then one would not expect the standard deviation in
> >> temperatures to tell you much of anything. You certainly need to check
> >> temperature fluctuations after the equilibration is over.
> >>
> >> ....dac
> >>
> >>
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Received on Fri Jun 29 2018 - 13:00:04 PDT
