[gmx-users] gmx trjconv -center not working?
rajatdesikan at gmail.com
Fri Feb 8 13:22:23 CET 2019
"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.
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 A. Lemkul, Ph.D.
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