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ChemShell is a computational chemistry environment, based on the Tcl
interpreter. While it supports standard quantum chemical or force
field calculations, its main strength lies in hybrid QM/MM
calculations. The concept is to leave the time-consuming energy
evaluation to external specialised codes, while ChemShell takes over
the communication and data handling.
Summary of Capabilities
- Interfaces to a variety of QM and MM codes, including
- The above codes can be used in hybrid QM/MM coupling using an additive scheme. The
coupling models implemented in ChemShell include
- Mechanical Embedding
- Electrostatic Embedding
- Solid-state embedding scheme using shell model potentials (GAMESS-UK + GULP)
- A range of geometry optimisers for finding minima and
transition states, including a linear-scaling delocalised coordinate
algorithm
- MD driver, incorporating NVE, NVT, NPT, and MC integration, rigid body motion (quaternions),
distance and other constraints (SHAKE)
- Utilities
- Internal coordinate definition and manipulation
- Mapping of potential energy surfaces
- Finite difference vibrational frequencies
- Restraints for umbrella sampling and complex potential energy surface scans
- Evaluation of ESP and RESP charges from some QM codes that do not support this
- Foreign file format input/output via BABEL
- Molecular and data visualisation (CCP1 GUI)
Users Manual
Please see the on-line
Manual and Tutorial for
further information.
Acknowledgments
ChemShell forms 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).
The main author of ChemShell is Paul Sherwood. Significant
contributions to the code came from Alex de Vries (QM/MM models,
newopt optimiser), and Alex Turner and Salomon Billeter (HDLC
optimiser). 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 the Royal
Institution (UK). Contributors are: Stephan Thiel (GROMOS
interface), Johannes Kästner (QM/MM-FEP, DL-FIND), Hans Martin Senn
(Nose-Hoover chain thermostat), Tom Keal (DL-FIND). The MD and MM modules are
based on code taken from the DL_POLY
package written by W. Smith. The solid-state embedding methods and
associated cluster preparation routines were developed by Alexey
Sokol.
In developing ChemShell we have benefitted from a number of
other software projects, including
Citation
Publications making use of the software should contain a proper
acknowledgement by reference to:
[1] ChemShell, a Computational Chemistry Shell, see
www.chemshell.org
If the program has been locally modified, the nature of the
modifications should be outlined.
If the QM/MM implementation within
ChemShell has been used to obtain the results, please provide a
citation to the following publication
[2] "QUASI: A general purpose implementation of the QM/MM approach
and its application to problems in catalysis" P. Sherwood, A. H. de
Vries, M. F. Guest, G. Schreckenbach, C. R. A. Catlow, S. A. French,
A. A. Sokol, S. T. Bromley, W. Thiel, A. J. Turner, S. Billeter,
F. Terstegen, S. Thiel, J. Kendrick, S. C. Rogers, J. Casci,
M. Watson, F. King, E. Karlsen, M. Sjøvoll, A. Fahmi,
A. Schäfer, Ch. Lennartz, J. Mol. Struct. (Theochem.) 2003, 632,
1, mentioning, where appropriate the authors of the specific
programs used.
Availability, Licence
A stable version of ChemShell (3.2) is released. We are distributing the code
to academic sites on receipt of a completed licence agreement and (in the case
of non-UK licencees) a licence fee of 500 UK Pounds. The license covers the
ChemShell code, not the standalone quantum chemistry or MD codes to which
ChemShell provides interfaces.
You can download a copy of the Academic
Licence form which should be completed and faxed to Paul Sherwood on +44
1925 603634. If you wish to pay fees by credit card please email Laura
Johnston (L.A.Johnston@dl.ac.uk) who will arrange for a PayPal money
request to be sent to you. The PayPal request will arrive via email
and will include a URL that takes you to a web page from where you can
submit your card details securely online.
Otherwise, please see the online details of how to make the payment ,
which should be completed and faxed to the same number, +44 1925 603634.. UK academic groups
should use the Royalty Free
licence .
For Commercial Licencing, or for any further information please contact
Paul Sherwood.
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