[gmx-users] pressure is coming 1.39

[David van der Spoel]

Den 2019-09-08 kl. 06:36, skrev Bratin Kumar Das:
> Thanks sir for your reply. My target pressure was 1 atm..
The fluctuations depend on the system size as 1/sqrt(natoms). To obtain 
a std dev of 3 bar you need a really big system.
> 
> On Sat 7 Sep, 2019, 8:15 PM Mark Abraham, <mark.j.abraham at gmail.com> wrote:
> 
>> Hi,
>>
>> Without a statistical error estimation and a target pressure, the question
>> can't be answered. Pressure takes time to measure, and you need to do so
>> only after equilibration. 1.39 +/- 3 bar might be fine
>>
>> Mark
>>
>> On Sat., 7 Sep. 2019, 07:48 Bratin Kumar Das, <177cy500.bratin at nitk.edu.in
>>>
>> wrote:
>>
>>> Hi,,
>>>       I am doing a simulation of peptide in water. After 10 ns npt
>>> equilibration the average pressure is coming 1.39 and density is coming
>>> 1005.71 kg/m3. Can I proceed for production run? And what is the upper
>> and
>>> lower limit for the pressure ...after which we can continue production
>> run?
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-- 
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
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