[gmx-users] pressure is coming 1.39

[Dallas Warren]

For two examples that show this, see
https://twitter.com/dr_dbw/status/968624615063937025

Catch ya,

Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.warren at monash.edu
---------------------------------
When the only tool you own is a hammer, every problem begins to resemble a
nail.


On Mon, 9 Sep 2019 at 04:53, David van der Spoel <spoel at xray.bmc.uu.se>
wrote:

> 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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