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

Justin Lemkul jalemkul at vt.edu
Fri Feb 8 12:56:28 CET 2019

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.
Assistant Professor
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