[gmx-users] compressibility values in coarse grained simulations

[Alessandra Villa]

Hi,

On Fri, Jan 3, 2020 at 12:04 PM Deepanshi . <tdeepanshi248 at gmail.com> wrote:

> Dear all,
>
> I am using the coarse-grained molecular dynamics simulation to study
> membranes. In the production run .mdp file, to control the pressure I am
> using semiisotropic in the Pcoupltype option. I wanted to ask how many
> values I should give to compressibility

and ref_p

2 values
(see
http://manual.gromacs.org/documentation/current/user-guide/mdp-options.html?highlight=semiisotropic#mdp-value-pcoupltype=semiisotropic
)


> and what will happen if I
> give more or fewer values than the actual values?
>

I do not know. But 1) you may get an error when running grompp 2)
you could look at md.log to see what is the taken setting.



> Also, I wanted to ask that for coarse-grained simulations the value for
> compressibility should be 3e-5 or 4e-5?
>

Some CG models (like for example MARTINI) provides  specific setting for
pressure coupling.
If you are using an already developed CG model, I suggest to refer to the
authors suggestions.

Best regards
Alessandra

>
> Thanks.
>
> Regards,
> Deepanshi.
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