Dear All

I'm tryin to build a structure from litterature. As saying in the litterature, the initial mineral has infinite drierketten-patterned silicate chains run between layers of calcium atoms, the authors removed all water molecules, cut silica chains by removing tetrahedron-tedrahedron bridging oxygens, energy minimized interlayer calcium, relaxed the strucuture, then intriduced water molecules by a GCMC simulation of water adsorption, then relaxed the structure with MD. The final has silicate monomer, dimer and liner pentamer. The author provided coordinations and lattice information.

I did the following step to build the final strucuture:

1. Build the structure with the data in the study table and performed inital bond calculate with a scirpt, but the I didn't get the right bonds.

2 Then I used CloseContacts tool to generate the bonds for water molecules and silicate, most of them got right bonds, but some water oxygen and hydrogen formed chains, and some silica formed rings with oxgen, while some silica didn't form tetrahedra with a oxgen supposed to.

Any suggestion would be welcome. Thank you.

Regards,

Jingjing