Replica-exchange molecular dynamics
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Replica-exchange molecular dynamics (REMD) [1] is a tempering method. In this method several replicas of the system are simulated at different temperatures. Every once in a while copies of the system are exchanged.
Thermostats
It has recently been pointed pointed out that one should be very careful which thermostat one employs, the wrong choice leading to non-ergodic behaviour [2]. One should use a canonical ensemble thermostat [3].
See also
References
- ↑ Yuji Sugita and Yuko Okamoto "Replica-exchange molecular dynamics method for protein folding", Chemical Physics Letters 314 pp. 141-151 (1999)
- ↑ Ben Cooke and Scott C. Schmidler "Preserving the Boltzmann ensemble in replica-exchange molecular dynamics", Journal of Chemical Physics 129 164112 (2008)
- ↑ Edina Rosta, Nicolae-Viorel Buchete and Gerhard Hummer "Thermostat Artifacts in Replica Exchange Molecular Dynamics Simulations", Journal of Chemical Theory and Computation 5 pp. 1393-1399 (2009)
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