Re: "integrate set nvt"

On Fri, Mar 24, 2023 at 8:26 PM Alexander Afanasyev <alexandr@vt.edu> wrote:

Hi Rudolp,

I wrote all my scripts for the tcl-version (3.3.1) in 2018. I did not
have a chance to re-write them for the python version (4.0 and above).

Regards,

Alexander

On 3/20/23 5:26 PM, Rudolf Weeber wrote:
> Dear all,
>
> may I ask, why you are still using the TCL-based version?
> In general, this is not encouraged. The test coverage for the tcl version was around 20-30% and is above 95% for the current Python-backed version. While this does not guarntee anything, the risk of serious issues not being discovered in the tcl version is much higher.
> That's in addition to the much easier handling and interoperability provided by the Python interface in combination with NumPy/SciPy/Pandas/Matplotlib.
>
> Regards, Rudolf
>
>
>
>
> On Mon, Mar 20, 2023 at 10:29:07PM +0530, Pinaki Swain wrote:
>> Hello Alexander,
>>
>> I have been using the old espresso-3.3.1 TCL version since 2014. My
>> understanding is that by default the ensemble is NVE. You can enable by
>> explicitly stating it. You may do a simple check to verify this.
>>
>> I think one of the LJ tutorial in the doc folder can help in this. You
>> can run that tutorial file and track kinetic energy(KE) potential
>> energy(PE) and total energy(TE) during the simulation. TE vs time plot
>> will be constant through out simulation, while PE and KE will take some
>> time to equilibrate. Then repeat the same exercise using the thermostat ON.
>> This time you may see the kinetic energy which is a measure of temperature
>> remaining constat throughout.
>>
>> I hope this helps.
>> Best wishes,
>> Pinaki
>>
>>
>>
>>
>> On Mon, Mar 20, 2023, 11:24 AM Alexander Afanasyev <alexandr@vt.edu> wrote:
>>
>>> Hi,
>>>
>>> I am using Espresso 3.3.1. I know this is an old version, but still.
>>>
>>> What is the ensemble by default (NVE,NVT) if "integrate set nvt" is not
>>> stated explicitly in a script, but "thermostat langevin 1.0 1.0" is.
>>>
>>> Regards,
>>>
>>> Alexander
>>>
>>>
>>>

From:	Dusan Racko
Subject:	Re: "integrate set nvt"
Date:	Fri, 24 Mar 2023 20:32:04 +0100