[gmx-users] Use NVT to mimic NVE

[Dr. Vitaly Chaban]

I also cannot get why not to just turn off the thermostat...

If energy transfer phenomena are in focus, NVE is an ensemble of
choice, no matter which relaxation constant is used for the T-coupling
algorithm.


Dr. Vitaly V. Chaban

Виталий Витальевич ЧАБАН


On Sat, Oct 11, 2014 at 6:32 PM, Antonio Baptista <baptista at itqb.unl.pt> wrote:
> Then, run true NVE, for the reasons we already pointed.
>
> On Sat, 11 Oct 2014, Johnny Lu wrote:
>
>> For dynamics with correct rate and correct fluctuation.
>>
>> On Sat, Oct 11, 2014 at 8:09 AM, Dr. Vitaly Chaban <vvchaban at gmail.com>
>> wrote:
>>
>>> what is it needed for?
>>>
>>>
>>>
>>> Dr. Vitaly V. Chaban
>>>
>>> Виталий Витальевич ЧАБАН
>>>
>>>
>>> On Fri, Oct 10, 2014 at 7:41 PM, Johnny Lu <johnny.lu128 at gmail.com>
>>> wrote:
>>> > Hi.
>>> >
>>> > Is it a good idea to mimic NVE by a NVT simulation with a large
>>> temperature
>>> > coupling time constant, to reduce the effect of the thermostat ?
>>> >
>>> > If I use V-rescale thermostat, what artifacts will the simulation get
>>> > if
>>> I
>>> > use a large coupling time (say, 500 ps) and single precision gromacs ?
>>> >
>>> > Thank you.
>>> > --
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