Module: crystdistrib
| Description | Usage |
|---|---|
| order parameters for studying the formation of molecular crystals | |
| Authors: Jake McKibbin, Gareth Tribello and Erik Santiso |   |
Details
This module provides implementations of the order parameters for studying the formation of molecular crystals that are discussed in the paper by Santiso and Trout that is cited below. These order parameters work by measuring whether the coordination environment around each individual molecule is similar to the environment found in a reference structure.
Actions
The following actions are part of this module
| Name | Description | Tags |
|---|---|---|
| BOPS | Calculate Bond orientational order parameters for molecules. | COLVAR |
| DOPS | Calculate DOPS order parameter for molecules. | COLVAR |
| QUATERNION | Calculate unit quaternions for molecules. | COLVAR |
| QUATERNION_BOND_PRODUCT_MATRIX | Calculate the product between a matrix of quaternions and the bonds connecting molecules | MCOLVAR |
| QUATERNION_PRODUCT_MATRIX | Calculate the outer product matrix from two vectors of quaternions | MCOLVAR |
| ROPS | Calculate the ROPS order parameter | COLVAR |
References
More information about this module is available in the following articles: