NPT simulation schemes

From: Philip Peartree (
Date: Fri Apr 02 2010 - 18:04:55 CDT

Hi All,

Could anyone give me a quick run down on what's best for performing constant
pressure-temperature simulations, langevin or tcouple/berendsen? I know the
namd gui in VMD sets up Langevin by default, but is there anything to be
gained by running the tcouple/berendsen method?

Philip Peartree
University of Manchester

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