[MMTK] Monte Carlo simulation

Shirley Siu siu at mpi-sb.mpg.de
Thu Feb 24 19:53:20 CET 2005


Hi :)

Does anyone try using MMTK for Monte Carlo simulation? Since I don't find
any Monte Carlo built-in in MMTK, I suppose that I will have to program
it. I read the example "backbone.py", but I am not quite sure about this
line in the loop:
 conf = conf + gaussian(0., 0.5)*modes[j]

1. generate a random value using gaussian()
2. scale all the modes with different random value
3. add up all the changes

in this case, the new configuration is a multiple changes of the original
configuration. (not sure if i am correct?) however, if I only want to make
one change in the configuration (change one bond, e.g.), what is the
proper way of doing it?

Another question, this is not related to MMTK, but I hope somebody here
may help too: I get this error when calculate p=Numeric.exp(-B*deltaE)

   "OverflowError: math range error"

Any idea of how to deal with it?

Thanks.

Siu





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