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

David van der Spoel spoel at xray.bmc.uu.se
Sun Apr 9 10:39:02 CEST 2006

Nguyen Hoang Phuong wrote:
> Hi,
> you should increas the mass of atoms.

That is the same as reducing the timestep!

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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