[gmx-users] Use NVT to mimic NVE

[Antonio Baptista]

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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