[gmx-users] gmx trjconv -center not working?

[Rajat Desikan]

Hi Justin,
"A cubic box is already as compact as it can be."
That's true and I understand that :) it's just that I have faced similar
issues with trjconv that Mala appears to be grappling with, and this
combination has always resolves it for me. I don't know why. I can attach
test files that show this behavior.

Rajat

On Fri, 8 Feb 2019, 5:27 pm Justin Lemkul <jalemkul at vt.edu wrote:

>
>
> On 2/8/19 5:17 AM, Rajat Desikan wrote:
> > Hi Mala,
> > Please combine -center with "-pbc mol -ur compact" and check.
>
> Compact unit cell representation is only useful for dodecahedral and
> octahedral boxes. A cubic box is already as compact as it can be.
>
> -Justin
>
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