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For service enquries and requests, please contact cmmac@nus.edu.sg. |
Molecular Modelling Laboratory
MOLECULAR MODELLING is an area
of research in which computer hardware and software are used to
simulate chemical processes or to compute chemical properties. This
discipline has advanced tremendously in the past few decades and
is now one of the main stays of modern industrial and academic chemistry.
The computer serves as an instrument to solve real-world chemical
research problems, much like the diffractometer is the tool of X-ray
crystallography or the spectrometer is the tool of nuclear magnetic
resonance spectroscopy. Methods in computational chemistry are now
used to solve a broad range of chemical problems, including structural
chemistry, molecular spectroscopy, mechanistic studies,biotechnology(protein
and drug design) and materials science(polymer, catalysis, metal,
solid surfaces, etc).
The Molecular Modelling Laboratory,
located in SR3 between blocks S5 and S9 was established in 1997.
It provides the state-of-the-art modelling services to the industries,
local research organisations and various laboratories in the university.
Research
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The theoretical/computational
group has applied state-of-the-art computational techniques
to investigate a wide range of chemical problems, including
surface chemistry, catalysis, gas-phase ions, reactive intermediates,
organic reaction mechanisms, solvation effects, organometallic
complexes, molecular spectroscopy (NMR, X-ray, photoelectron),
Raman scattering effects and fetochemistry. Recent research
highlights include (1) Lateral interactions between adsorbed
hydrogen atoms on the Si(100)-(2x1) surface, H. C. Kang, Surf.
Sci., 445 (2000) 167-176, (2) Prediction of a metastable helium
compound: HHeF. M. W. Wong, J. Am. Chem. Soc., 122, (2000)
6289-6290 (3) First principles theory for the H + H20, D2O
reactions, D. H. Zhang, M. A. Collins and Soo-Y. Lee, Science,
290 (2000) 961-963.) and (4) Electronic structure of very
strong neutral bases, I. Novak, X. Wei and W. S. Chin., J.
Phys. Chem. A, 105 (2001) 1783-1788. |
Training
The Laboratory provides basic training
in molecular modelling at undergraduate level. Currently,
there is a level 3 chemistry module CM3296 (Molecular Modelling:
Theory and Practice), which offers students hands-on experience
on using the state-of-the-art modelling to solve chemical
problems.
Based on a "per request"(199basis, the Laboratory
will be able to host training programs on basic molecular
modelling and the use of SPARTAN, GAUSSIAN and MACROMODEL
softwares.The Laboratory has conducted a modelling course
entitled "SPARTAN Modelling Workshop" and training has been
provided to various departments in the university. |
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Instrumentation Available
The Laboratory currently has a cluster of eleven
Silicon Graphics workstations(Unix operating system: IRIX 6.4),
two external 4mm DAT drive and two HP 6MP laser printers. Of the
eleven workstations, four are high-end dual-processor OCTANE workstations
and seven are mid-range O2 machines.
The SGI OCTANE/SI workstations have dual-processor machines with 175 MHz MIPS R10000 64-bit CPU,
which deliver 8.4SPEC int95 and 15.5 SPEC fp95.All workstations
are equipped with accelerated 3D graphics and imaging capabilities.Each
machine is installed with 256 Mbytes of memory and a total of13
Gbytes of disk space. They are suitable for chemical applications
which are both compute- and graphics- intensive.
The SGI O2 workstations have 180
MHz MIPS R5000 CPU, which delivers 4.8 SPEC int95 and 5.4 SPEC fp95.All
workstation shave 24-bit colour graphics subsystems and other advanced
graphics features for 2D as well as 3D imaging. Each machine is
installed with 128 Mbytes of memory and 2 Gbytes of disk space.They
are ideal for normal quantum mechanical computations and chemical
visualization applications.
Modelling Software
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SPARTAN:
A general modelling program with excellent graphical visualization
capability. It handles force field, semi-empirical, ab initio
as well as DFT calculations. |
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GAUSSIAN:
A popular ab initio quantum chemistry package which supports
computational methods. It can calculate energies, structures,
vibrational frequencies, and numerous chemical properties
of systems in the gas phase and in solution. |
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GAUSSVIEW: A molecular
visualization program for GAUSSIAN calculations. |
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MOLPRO:
An ab initio program which provides accurate quantum mechanical
methods such as multi-configurational SCF theory. |
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QCHEM:
An electronic structure program especially for ab initio and
density functional calculations of large systems. |
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HYPERCHEM:
A semi-empirical MO program with graphics visualization and
molecular dynamics simulation capabilities. |
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MACROMODEL:
A general-purpose force field program for conformational analysis,
molecular dynamics, and free energy calculations. It is well
suited for macromolecular structure determination and molecular
of protein. |
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Useful Information
Service Charges
Octane CPU time - $20/hr
O2 CPU time - $10/hr
Software - $2/hr
All charges are subjected to amendment.
Analysis Requests
Enquiries about using the facility or the choice
of computational techniques may be directed to:
Assoc. Prof. Wong Ming Wah, Richard
Contact No: 6516-4320
E-mail: chmwmw@nus.edu.sg |
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