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 - 13:00:03 PDT
