[gmx-users] How to adjust the box size to correct density?

[abhishek khetan]

To rescale the box.gro to a desired size using the actual density 543.21
kg/l of the solvent and get a new scaled.gro file, I use this command:

$ gmx editconf -f box.gro -density 543.21 -o scaled.gro > logfile


On Tue, Jan 5, 2016 at 7:05 PM, Chang Woon Jang <changwoonjang at gmail.com>
wrote:

> Dear Gromacs Users,
>
>
> I have a low density polymer system initially. I would like to fit the
> correct liquid density using NPT simulation.
>
> I used Pcoupl=berendsen for 22 ns but the box size in confout.gro is still
> the same as the input size of conf.gro.
>
> Initial in conf.gro (10.0 10.0 9.8)
> output in confout.gro (10.0 10.0 9.8)
>
> My initial conditions are
>
> tau_p=5.0
> compressibility=4.5e-5
> ref_p=1.0
>
> Do I need to increase compressibility?
>
> Thank you.
>
>
> Best regards,
> Changwoon Jang,
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-- 
|| radhe radhe ||

abhishek