GROMACS: Fast, Free and Flexible MD
 
 
 
Why do I get very strange temperatures in my simulation?
Friday, 09 September 2005
You might have very close contacts or a too large time step. This causes inaccurate integration which will usually result in a large positive temperature drift. Try some more energy minimization to get rid of the close contacts, or if that still doesn't help, try a short equilibration run with a small(er) time step.
 
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