[gmx-users] Problem - can't set dodecahedrons box

Tsjerk Wassenaar tsjerkw at gmail.com
Tue Feb 9 06:15:36 CET 2010


> You can post-process your trajectory using "trjconv -pbc mol -ur compact" to see the real
> representation.

The real representation is the infinite periodic system; there is no
box shape there. For representation of a single unit cell you can take
any cut that is consistent with the lattice, all being equally real.



Tsjerk A. Wassenaar, Ph.D.

Computational Chemist
Medicinal Chemist

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