[gmx-users] How to produce "gro" format for calcite {1014} structure.

[Hamid Zaree]

Hi.
I would like to simulate Calcite structure in GROMACS. How could I make the
structure of Calcite {1014}. And how could I make its topology.
I was found a cif file in AMCSD data bank and a python script which
produced a favourable shape of Calcite "gro" file; but:

1- The downloaded "Cif" file is not 1014 symmetry structure.
2- The final "gro" file (after implementing that python) has not molecule
type and unfortunately, all Oxygen atoms as well the "Ca" and "C" came
along each other and each Oxygen atom considered as a molecule in this
"gro" file. In this case, I wasn't able to make a proper topology file. by
any means.
Special thanks!
Shahryar.
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