ChemShell Development

The ChemShell project was started by Paul Sherwood and is currently led by Tom Keal at STFC. The project combines software development work of three academic groups active in the area, STFC Daresbury Laboratory (UK), the group of Prof. Walter Thiel at the Max-Planck-Institut für Kohlenforschung, Mülheim (DE), and the group of Prof C.R.A. Catlow at University College London (formerly at the Royal Institution).

Significant contributions to the original Tcl-based version of the program came from Alex de Vries (QM/MM models, newopt optimiser), Alex Turner and Salomon Billeter (HDLC optimiser), Stephan Thiel (GROMOS interface), Johannes Kästner (QM/MM-FEP, DL-FIND), Hans Martin Senn (Nose-Hoover chain thermostat), Tom Keal (DL-FIND, task-farming parallelism, cluster preparation), Joanne Carr (DL-FIND), Judith Rommel (DL-FIND), Tobias Benighaus (SMBP/GSBP), Ya-Wen Hsiao (Quantum crystallographic refinement), Yan Zhang (charge-on-spring and polarised RC(D) models), Eduardo Fabiano (non-adiabatic dynamics), Eliot Boulanger, Ragnar Bjornsson (molecular crystal protocol), John Buckeridge (solid state embedding), and Andrew Logsdail (solid state embedding).

The MD and MM modules are based on code taken from the DL_POLY Classic package written by W. Smith. The solid-state embedding methods were developed by Alexey Sokol and the associated cluster preparation routines are based on code from his Construct program.

In developing ChemShell we have benefited from a number of other software projects, including:

ChemShell originally formed the basis of the QUASI software. Contributions of the project partners and financial support of the CEC is gratefully acknowledged, as is financial support from Shell KSLA (Amsterdam).

ChemShell development is hosted on STFC Gitlab. If you are interested in contributing to the development of ChemShell, please contact Tom Keal.