From:	chemwork -AatT- crs4.it
Date:	Wed, 2 Dec 1992 13:26:21 +0100
Subject:	Computational Chemistry School

          COMPUTATIONAL CHEMISTRY AND MOLECULAR MODELLING

      A WORKSHOP WITH DIRECT USE OF WORKSTATIONS AND MAINFRAMES

		       Organizing Commitee
    Prof. E. Clementi, Dr. G. Corongiu, Dr. D. Estrin, Dr. V. Martorana

The Centre for Advanced Studies, Research and Development in Sardinia (CRS4),
is organising for the summer of 1993 four one-week workshops, modularly
connected, on the subjects of quantum and computational chemistry,
molecular modelling and drug design.  The workshop will be held in Italy,
on the Mediterranean island of Sardinia, a most beautiful and well-known
resort area, in the vicinity of the charming small town of Alghero,
at the new research centre of CORISA.


Participants will be lectured on several practical and efficient methods,
techniques, and computer programs in modern computational chemistry, and
will have the opportunity to get 'hands on' experience in the use of these
computational tools for the solution of problems of chemical and biochemical
interest. Several powerful workstations will be locally available and
a large IBM mainframe in Cagliari will be accessible through a fast connection.

The teaching staff will consist in a group of researchers with personal
experience in the fields of computational chemistry and molecular modelling.


		Overall organization of the workshops :


9:00 to 13:00	The morning session is devoted either to lectures or to
		practical aspects related to the use of the programs.

14:30 to 17:00	Free time for discussions and/or leisure.

17:00 to 19:00	Classes will resume.


-Computational facilities will be available from 9:00 to 13:00 and
					   from 15:00 to 19:00.
-Saturday afternoon is lecture free.

-Participants are expected to arrive on Sunday and to leave the
 following Saturday.
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				FIRST NOTICE


			     GENERAL INFORMATION

1.  Participation :

Participants are requested to have a doctoral degree either in Chemistry,
Physics, Chemical Engineering, or comparable knowledge.

2.  Application for admission :

Pre-registration forms are enclosed.

3.  Language :

English will be the working language of the workshop, but all staff members
may also speak in Italian.

4.  Accommodation :

On-site accommodation is available at the CORISA centre : single rooms,
and full board are available for US$ 500. Early application is recommended.

In the immediate vicinity of the Centre, you will find many other hotels.

5.  Registration fees :

The registration fee for each one-week workshop, is US$ 1,500. It covers
the cost of tuition and the use of the computers.  It does not cover travel
and lodging which are at the participant's expenses.


Closing date for final registration is 1st April 1993, or whenever the
maximum number of participants (32) for each workshop has been reached.
Should less than 20 applications be received  for any given workshop,
the organizing committee shall retain the right to cancel it.
In such event, applicants shall be notified and the full registration
fee refunded.

6.  Transportation :

Participants should reach the CORISA site by their own means.
Should you plan to rent a car, bear in mind that planning should be
done well in advance since during the summer Sardinia is visited by a
few hundred thousand tourists.
The closest airport is Alghero-Fertilia, others are Olbia and Cagliari.
Regarding sea-transportation the closest harbor is Porto Torres and others
in the island are Olbia and Cagliari. Bookings for car transportation
are recommended to be done as early as possible.

7  Information about the place:

One nice feature of the CORISA centre is its tranquillity and the fact that
marvelous sea-shores are at walking distance.
Alghero (about 20Km from CORISA) is a beautiful city keeping all the charm of
the old aragonese fortification remaining from the times of the Spanish
Domination.




		Study Plan for Computational Chemistry

CC-I	Computational Chemistry I	23     -28 Aug '93
CC-II	Computational Chemistry II	30 Aug - 4 Sep '93

Two workshops are offered, CC-I at an introductory level, CC-II more
advanced and partially tuned to specific requests made by the
participants at the registration time.


CC-I :

Introductory classes to Quantum Mechanics and to the use of computer
programs in computational chemistry; Hartree-Fock  and semi-empirical
methods, density functional techniques for treating the exchange and
correlation energies and for the correlation energy only, ab-initio
post Hartree-Fock calculations either by perturbation or variational
methods, choice of basis sets, basis set superposition errors effects,
use of molecular graphics.
Each class is followed by computational exercises, making use of several
RISC 6000/560 or of the IBM ES 9000/720 mainframe located in Cagliari.
Use of additional hardware is under consideration.

CC-II :

Classes are given assuming that participants are familiar with the content
of CC-I. Focus is given in the use of computational chemistry programs :
optimization of molecular geometry, computation of molecular frequencies,
energy surfaces from density functionals and from ab-initio calculations,
determination  of reaction rates for combustion chemistry and for
other chemical processes, quantum molecular dynamics a la Car-Parrinello,
polymers, use of molecular graphics.
The second part will make a more intensive use of our computational
facilities and libraries of computational chemistry programs. If there
is sufficient interest, an introduction to parallel programming and
computations will be made available.

All computer programs, used in CC-I and CC-II workshops will be available
in MOTECC-93.


                  Study Plan for Molecular Modelling

MM-I	Molecular Modelling I	  6 -    11 Sep '93
MM-II	Molecular Modelling II   13 -    18 Sep '93

Under the broad name of Molecular Modelling, we include quantum chemical
studies for structure activity relations, drug design, molecular graphics,
and use of artificial intelligence algorithms. The main techniques taken
into consideration will be : quantum chemistry, computational spectroscopy,
molecular dynamics and Monte Carlo methods.

MM-I :

Introductory classes to Statistical Mechanics, determination of the force
field for Molecular Mechanics, Molecular Dynamics, and Metropolis Monte
Carlo simulations.  Energy minimisation for small, medium and large
molecules.  Molecular Dynamics simulations for macromolecules in vacuo
and in solution.  Analysis of the results: MSD, pair correlation functions,
velocity auto correlation functions, density of states, etc.  Graphical
display for input preparation and output analysis, use of trajectories
for animation.

MM-II :

Simulations of the liquid state, water in particular; solvent effects for
molecules in aqueous solution, computation, from molecular dynamics
trajectories, of the density of states and of the spectra for infrared,
Raman, neutron, and X-rays scattering, structure determination with NOE
constraints, computation of free energy differences, molecular graphics.









  






    
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Computational Chemistry
and
Molecular Modelling Workshops
CORISA Centre, August-September 1993



PRELIMINARY REGISTRATION FORM


I wish to receive the second circular    |     |


Title ..........  Name  ............. First Name .........................

Work Affiliation   .......................................................

Address ...................................................................
...........................................................................
...........................................................................

Phone Number (......) .............................

Fax Number (......) ...............................

Electronic mail ..................................................

Do you plan to participate      Yes  |   |   No  |   |   Maybe  |   |

Do you plan to attend CC-I      Yes  |   |   No  |   |

Do you plan to attend CC-II     Yes  |   |   No  |   |

Do you plan to attend MM-I 	Yes  |   |   No  |   |

Do you plan to attend MM-II     Yes  |   |   No  |   |

Will you come alone             Yes  |   |   No  |   |

Number of accompanying persons ............

Do you plan to lodge at CORISA  Yes  |   |   No  |   |

Signature .........................................................

Date .......................................

Please complete in CAPITAL LETTERS or type and return
by February 28th, 1993 to :
Prof. Enrico Clementi (Summer School), CRS4, POBox 488, 09100 Cagliari, Italy
fax +39 70 2796-400
e-mail  chemwork \\at// crs4.it
(use of e-mail and fax is preferred)

For further information call +39 70 2796-402



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