Hi Yuguang,
Warning: Triclinic box is too skewed.
Box (3x3):
Box[ 0]={ 6.46530e+00, 0.00000e+00, 0.00000e+00}
Box[ 1]={ 2.14552e+00, 6.10274e+00, 0.00000e+00}
Box[ 2]={-2.14464e+00, 3.05200e+00, 5.24664e+00}
This is not a rhombic dodecahedron.
CRYST1 64.653 64.689 64.375 70.32 109.46 70.63 P 1 1
This shows that the second vector is larger than the first, thus
violating the gromacs rules for proper boxes (manual chapter 3;
although it could be handled a bit more liberally, especially in the
analysis tools).
Cheers,
Tsjerk
--
Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623
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