[gmx-users] how to do simulation at high temperature

Nguyen Hoang Phuong phuong at theochem.uni-frankfurt.de
Sun Apr 9 11:31:25 CEST 2006



> That is the same as reducing the timestep!
not really. If one runs simulations at high temperature with the
original mass then the kinetic energy becomes very high--> simulations
maybe crashed. By increasing mass then the kinetic energy is reduced and
the simulations are more stable. Check: Proteins 25, 79-88 (1996)

Phuong

>
> Check chapter 2 of the manual about units...



>
>
> --
> David.
> ________________________________________________________________________
> David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
> Dept. of Cell and Molecular Biology, Uppsala University.
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