Lattice parameters

[gcassone-cnr]

Dear developers, which are the lattice parameters of the unit cells of IceIh and iceXI used in genice2? Many thanks in advance and best wishes, Giuseppe

[vitroid]

The simplest method is as follows: genice2 1h | tail -1

The genice2 command generates a structure in Gromacs format, with its final line describing the cell geometry. If the cell is orthogonally oriented, this line contains three values for the a, b, and c axes. Otherwise, it lists the nine values of the cell matrix. These are arranged in the order (11, 22, 33, 12, 13, 21, 23, 31, 32).

[gcassone-cnr]

Dear Matsumoto, many thanks! Best wishes, Giuseppe

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----------------------------------------------------------------- Dr. Giuseppe Cassone, PhD Institute for Chemical-Physical Processes National Research Council of Italy Viale Ferdinando Stagno d'Alcontres 37 98158 Messina, Italy Tel.: +39-090-39762-220 direct line Tel.: +39-090-39762 operator -----------------------------------------------------------------

----- Original Message ----- From: Masakazu Matsumoto ***@***.*** To: vitroid/GenIce ***@***.*** Cc: gcassone-cnr ***@***.***, Author ***@***.***

Sent: Fri, 05 Sep 2025 04:16:16 +0200 Subject: Re: [vitroid/GenIce] Lattice parameters (Issue #22) vitroid left a comment (vitroid/GenIce#22) The simplest method is as follows: `genice2 1h | tail -1` The `genice2` command generates a structure in Gromacs format, with its final line describing the cell geometry. If the cell is orthogonally oriented, this line contains three values for the a, b, and c axes. Otherwise, it lists the nine values of the cell matrix. These are arranged in the order (11, 22, 33, 12, 13, 21, 23, 31, 32). -- Reply to this email directly or view it on GitHub: #22 (comment) You are receiving this because you authored the thread. Message ID: ***@***.***>