Date: Mon Jul 10 2006 - 19:30:56 CDT
the NAMD 2.6b1 does not seem to have a nose-hoover thermostat option.
there is a non-hamiltonian langevin nose-hoover thermostat, but why not a
purely deterministic option?
is it not implemented because it is challenging to integrate correctly or is
it not implemented for some other reason?
i ask because i am interested in doing SMD computations with deterministic
hamiltonian and looking in detail at forward and reverse trajectories.
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