PowerPoint-presentatie

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A technique to increase the conf. exploration
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REMD or REM in principle

• Construct M replicas Mi (i1, , M) of your
  system at
• M temperatures Ti (i1, , M), TiT0.exp(k.i)
• Each replica Mi is propagated simultaneously and
  independently for a certain number of MD (or MC)
  steps
• Pick pairs of consecutive replicas (i, i?1), and
  exchange them (their temperature) with the
  acceptance probability
• (Metropolis criterion)
• T(MiMj) 1, for ? ? 0,
• exp(-?) compared to r ? 01, for ? ? 0.

b1/kT
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REMD or REM in principle
Schematic time evolution of a REMD simulation