simulation

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#2610

From: ARCR1
Date: Mon, 10 Apr 1989 12:14

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This is directed to Mark Edmonds from Phillips:

Sorry Mark, I cant mail you directly 'cos the university wont let people make
PSS calls without good reason. (it costs!)

Yes I am involved in molecular simulation an transputers.  I work in a protein
crystallography lab here in York, and we are already using simulation on
conventional machines (VAX, CRAY etc) using the packages CHARMM and GROMOS. 
I have been developing (in collaboration with Dr D.Fincham of University of 
Keele, and Dr W.Smith of Daresbury) methods for distributing molecular dynamics
simulations over arrays of processors, based on ideas due to Dr. D.Fincham
(Mol.Sim. Vol 1, Number 1, pp 1-46).  Our results for a simulation of simple
liquid are to be published in Comp.Phys.Comm.
I have extended the method to the simulation of proteins, and am currently 
verifying that the code produces the expected results for a model system.

If you want to know more, please feel free to phone me on 0904 432573

Andy

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From: ARCR1@vaxa.york.ac.uk
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Subject: simulation
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Date: 10 Apr 89 12:14:04 GMT
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