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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.
User Mailing Lists
Two mailing lists are provided for ChemShell users:
- chemsh-announce
is a very low-traffic, read-only list, for news such as new releases and major bug fixes.
We recommend that all ChemShell users subscribe to this list.
- chemsh-users
is a mailing list for open discussion of ChemShell. Here users can post queries about the program
and are encouraged to share their own knowledge with the rest of the ChemShell community.
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
The latest stable version of ChemShell is v3.4. 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. For payment details please see the instructions. In case of any problems with payment, please contact Laura Johnston.
UK academic groups should use the Royalty Free
licence and do not need to make a payment.
For Commercial Licencing, or for any further information please contact
Paul Sherwood.
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