C W Yong - Scientific Computing Department, STFC, Daresbury Laboratory.
Latest version: 2.3 released September 2021
(3) Biological Analysis Section: Allow non-amino acid for the phi-psi dihedral calculations
(4) Structural Analysis Section: Angular distributions between two non-bonded bond vectors.
(5) Dynamical Analysis Section: Velocity autocorrelation functions (VACF) and its Fourier Transforms.
(6) Additional general analysis features: reduced moments.
DL_ANALYSER is a computer program package written in C that primarily serves as a support application software tool for DL_POLY molecular dynamics simulation package. DL_ANALYSER is developed at Daresbury Laboratory by C. W. Yong under the auspices of the Engineering and Physical Sciences Research Council (EPSRC) for the EPSRC's Collaborative Computational Project for the Computer Simulation of Condensed Phases (CCP5).
The analysis software contains the unique feature whereby it can detect, quantify and annotate the various modes of atomic interactions, without the need of using pictorial or diagrammatic illustrations. This is achieved by making use of the DL_F Notation, implemented within the DL_FIELD program. From such, the DL_ANALYSER Notation for Atomic Interactions, DANAI, has been implemented. It is a natural expression system to annotate detailed, localised atomic interactions. For more details, please refer to the following reference:
C.W. Yong and I.T. Todorov, Molecules (2018), 23, 36 (doi:10.3390/molecules23010036)
DL_ANALYSER is supplied to individuals under an academic licence, which is free to academic scientists pursuing scientific research of a non-commercial nature. Please see the web page Registering for the DL_ANALYSER Package for instructions. Commercial organisations interested in acquiring the package should approach Dr. C. W. Yong at Daresbury Laboratory in the first instance. Daresbury Laboratory is the sole centre for distribution of the package.
For more information, question, comment about DL_ANALYSER please contact Dr C W Yong