[gmx-users] MD at high temperature

MOLTENI at unisi.it MOLTENI at unisi.it
Tue Oct 1 16:29:02 CEST 2002


I have a question: is it useful to perform a MD simulation at high
temperature in order to "speed up" the evolution of the system? And
which are the possible drawbacks? 
At which temperature should I run a simulation to sample more
efficiently the conformational space, without getting non-physical
results (such as partial unfolding of the peptide)? 

Thanks in advance

Elena Molteni

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