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SCIGRESS - Model Builders


SCIGRESS provides wizards to aid in the development of unit cells targeted at molecular dynamics simulation investigations. SCIGRESS Model Builders include:

  • Random Cell enables you to create a Molecular Dynamics (MD) cell with a mixture of various kinds of atoms and molecules that are randomly configured.

  • Template Cell enables you to create a crystal structureMDcell bymaking use of an existing template which incorporates the fractional coordinates of (atomic) positions and the cell parameters.

  • Interface Cell enables you to add juxtapose MD cells together in any direction.

  • Liquid Crystal Cell enables you to create a liquid crystal structure MD cell by configuring liquid crystal molecules in a particular phase.

  • Homopolymer enables you to build a unit cell containing homopolymers using a monomer in which the head and tail atoms have been defined.

  • Block Polymer enables you to build a unit cell with two or more segments of polymers in which the head and tail atoms have been defined.

  • Random Polymer enables you to build a unit cell that contain two or more different polymers randomly arranged.

  • Homodendrimer enables you to build a unit cell containing a dendrimer repeating the same dendrimer monomer.

  • Random Dendrimer Builder enables you to build a unit cell by generating a random dendritic structure from multiple dendron monomers.

  • Infinite Chain Builder enables you to configure infinite chain molecules along the c-axis in a unit cell.

  • Amorphous Cell enables you to construct unit cell containing an amorphous state of polymers built with Polymer Builder.

  • Random Polymer Cell enables you to build a unit cell containing random polymers.



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