On Wed, Sep 15, 2004, Sergio E. Wong wrote:
>
> 5) Running langevin dynamics on a larger system (NATOMS ~ 3700) using the
> same mdin file produces the right average temperature (even over a short
> 25000 step simulation).
OK...I'll look at some very small solutes with Langevin dynamics, since
I have not done things with fewer than 1000 atoms. It may be that one needs
a pretty large value for gamma_ln to force equilibration when there is very
little "internal" coupling (i.e. few collisions between explicit solute atoms
that can will drive temperature equilibration). Or, it may be something
else....
....dac
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Received on Wed Sep 15 2004 - 23:53:01 PDT
