Thank you very much Justin for your reply
-Mensaje original-
De: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
En nombre de Justin Lemkul
Enviado el: miércoles, 14 de noviembre de 2018 14:51
Para: gmx-us...@gromacs.org
Asunto: Re: [gmx-users] pcoupl Berendsen
On 11/14/18 5:28 AM
nombre de Justin Lemkul
Enviado el: jueves, 8 de noviembre de 2018 14:01
Para: gmx-us...@gromacs.org
Asunto: Re: [gmx-users] pcoupl Berendsen
On 11/8/18 7:50 AM, Gonzalez Fernandez, Cristina wrote:
Dear Gromacs users,
In my simulations, I have specified ref_p= 1bar but after MD
simulatio
hank you very much for all your help,
C.
-Mensaje original-
De: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
En nombre de Justin Lemkul
Enviado el: jueves, 8 de noviembre de 2018 14:01
Para: gmx-us...@gromacs.org
Asunto: Re: [gmx-users] pcoupl Berendsen
On 11/8/18 7:50 AM, Go
> A pressure without an error bar is a meaningless value. The fluctuations
> of pressure in most systems are on the order of tens or hundreds of bar,
> meaning your result is indistinguishable from the target value.
To help illustrate this, here is one example of the type of pressure
fluctuation
On 11/8/18 7:50 AM, Gonzalez Fernandez, Cristina wrote:
Dear Gromacs users,
In my simulations, I have specified ref_p= 1bar but after MD simulation I
obtain pressures equal to 0.19 bar (even
A pressure without an error bar is a meaningless value. The fluctuations
of pressure in most
Dear Gromacs users,
In my simulations, I have specified ref_p= 1bar but after MD simulation I
obtain pressures equal to 0.19 bar (even with long simulation times) when using
pcoupl=Parrinello-Rahman. I know that Parrinello-Rahman is recommend for
production runs and Berendsen for NPT
