There is one more thing I want to ask. I tried to keep the rgmax value = 20
or 25 as you suggested for the implicit solvent. but it showed error.
there is the paper I am giving the reference,
but they have used cutoff = 30 Angstrom. so how is it possible for them to
do?
and why I cannot do?
http://pubs.rsc.org/en/content/articlepdf/2018/cp/c7cp08010g
On 30 June 2018 at 00:59, 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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>>>
>>
>
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Received on Fri Jun 29 2018 - 13:00:05 PDT
