[gmx-users] RE: Temperature Fluctuations

Nimesh Jain nimeshjain2010 at u.northwestern.edu
Wed Nov 17 17:28:46 CET 2010


I am doing Replica Exchange (RE) simulations with 8 replicas 10 degree
apart. My system has implicit solvent and there is only one molecule in the
system (around 270 atoms). I am using Nose-Hover thermostat and tabulated
When I do simulations with exchange frequency of 1 ns, the system blows up
and the temperature goes to a few 10,000K. When I remove RE, the temperature
fluctuations are +/- 20 degrees and they increase with time.
Does anyone know what the problem is ? Let me know if you need any other
info about the system I am simulating.

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