[gmx-users] Typo in table 3.1 of the reference manual?

Antonio Baptista baptista at itqb.unl.pt
Fri Feb 16 05:19:15 CET 2018

Dear all,

There is an inconsistency in the truncated octahedron entry in table 3.1 
of the reference manual (version 2018 and all previous ones I checked). 
The value indicated for the bc and ab angles is 71.53 degrees, but the 
vectors a, b and c indicated in the table give the value 70.53 degrees = 
acos(1/3). The indicated vectors correspond indeed to one of the possible 
sets of primitive vectors in the body-centered cubic lattice of which the 
truncated octahedron is the Wigner-Seitz primitive cell (namely the set 
with origin at a cube corner and pointing to three cube centers), so I 
belive that the typo is in the angles, not the vectors. Or am I missing 


António M. Baptista
Instituto de Tecnologia Quimica e Biologica, Universidade Nova de Lisboa
Av. da Republica - EAN, 2780-157 Oeiras, Portugal
phone: +351-214469619         email: baptista at itqb.unl.pt
fax:   +351-214411277         WWW:   http://www.itqb.unl.pt/~baptista

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