[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)
> Check chapter 2 of the manual about units...
> David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
> Dept. of Cell and Molecular Biology, Uppsala University.
> Husargatan 3, Box 596, 75124 Uppsala, Sweden
> phone: 46 18 471 4205 fax: 46 18 511 755
> spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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