DL_ANALYSER

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DL_ANALYSER is a general analysis program for DL_POLY. However, DL_ANALYSER can also read other coordinate files generated in PDB or xyz. The program development concept and file structures are similar to that of DL_FIELD.

Functionality

DL_ANALYSER can generate a wide variety of results for a wide range of different kinds of simulation models. All the available analysis features and options are listed in the DL_ANALYSER control file.

DL_ANALYSER contains the unique feature to identify, quantify and anotate detailed atomistic interactions. This is achieved by making use of the DL_F Notation in the FF system models generated by DL_FIELD.

DANAI is a standard notation to describe non-bonded atomistic interactions between two functional groups. The use of DANAI notation enable DL_ANALYSER to identify and quantify the various modes of interactions for a given type of non-bonded interactions such as the H-bonds, and other types of vdw interactions.