ChemShell |
Author |
The main author of ChemShell is Paul Sherwood, with significant contributions to the code from Alex de Vries (QM/MM models, newopt optimiser), and Alex Turner and Salomon Billeter (HDLCOpt optimiser). The MD and MM modules are based on code taken from the DL_POLY package written by W. Smith. |
Origin |
Paul Sherwood, CCLRC Daresbury Laboratory. |
Version |
ChemShell Version 3.2 |
Official Web Site |
Brief Program Description |
ChemShell is a computational chemistry environment based on the Tcl interpreter. ChemShell interfaces to a variety of quantum mechanics (QM) and molecular mechanics (MM) packages. |
Areas of Application |
The version on Magellan is currently configured to interface to GAMESS-UK 7.0, Gaussian 03 (rev.D.01), DL_POLY and GULP 3.3.3. These codes can be used in hybrid QM/MM coupling schemes using mechanical embedding, electrostatic embedding, or solid-state embedding. ChemShell also contains a molecular dynamics driver incorporating NVE, NVT and NPT integration, rigid body motion and distance constraints. For more information on the package, users are referred to the ChemShell website. |
Implementation and Access |
ChemShell can be accessed on Magellan via the runscript $CHEM/runchemsh. At present the code runs in serial and should be used in batch only. ChemShell reads its commands and data from a script in the current directory which normally has the suffix .chm. The files produced by the calculation will vary depending on the type of job run and will be written back to the current directory. Note that some jobs will produce many different files so users are advised to set up a directory for every new calculation run. Please read the Unix-style man page for details. |
Machines |
Available on Magellan. |
Documentation |
A Unix-style man page is available online, gives a summary of the implementation and the options available for the program, accessible by typing: man runchemsh. An online user manual is available from the ChemShell web site. |
Literature References |
Please refer to the ChemShell web site for details. |
Specialist Support |
Dr Paul Sherwood. Address: Computational Science and Engineering Department, STFC Daresbury Laboratory, Daresbury, Warrington, WA4 4AD. Email: p.sherwood@dl.ac.uk. |
Program Restrictions and Comments |
Some examples of ChemShell scripts can also be found in the directory: $CHEM/doc/ChemShell/examples Users should be aware that only the examples using GAMESS-UK 7.0, Gaussian 03 (rev.D.01), DL_POLY and GULP 3.3.3 will work at present. |