I am curious about the reason for the heating that allegedly occurs with
cutoffs in NVE simulations ("The use of (electrostatic) cutoffs is well
known to cause heating in NVE simulations."). This should not, and does not,
happen if an appropriate smoothing function is applied. Does this heating
mean that cutoffs are implemented in a sub-optimal fashion in GROMACS, or is
it just a bug? Adding a heat bath would just hide the symptom, since there
would still be an energy flow from the heat source, so simulations in other
ensembles would also be affected?
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Lev livet lite sundare. MSN Hälsa. http://www.msn.se/halsa/
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