From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Thu Nov 03 2005 - 12:43:33 CST
I believe the problem is that although you've specified temperature
assignments, you still have a Langevin piston trying to maintain a
constant temperature of 300K:
>
> # Constant Temperature Control
> langevin on ;# do langevin dynamics
> langevinDamping 5 ;# damping coefficient (gamma) of 5/ps
> langevinTemp 300
> langevinHydrogen off ;# don't couple langevin bath to hydrogens
>
>
You should get results in line with what you're looking for if you run
your heating without langevin dynamics.
Best,
Peter
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