parameters for NVT ensemble

Date: Fri Jan 07 2005 - 04:51:07 CST


I am trying to run a simulation in the NVT ensemble, but have a couple of
practical questions regarding the choice of temperature control.

What would an appropriate value be for the temperature coefficient when running
a simulation in NVT ensemble with Berendsen temperature coupling?

What about the Langevin coupling coefficient? So far we have only used Langevin
dynamics in Stochatic Boundary simulations, so I am a bit confused about using
it, as a means to controlling the temperature. I have seen previous posts on
the list giving a value of 1 ps-1 is that a good value, or does it restrain the
protein to much?

Hope you can help me, thanks in advance
Leyla Celik

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