[gmx-users] Re: md simulation crashes with timestep higher than 0.1ps

David spoel at xray.bmc.uu.se
Tue Mar 16 21:42:01 CET 2004

On Tue, 2004-03-16 at 21:31, Bamidele Adisa wrote:
> >yes i believe my topology is right.
Test the topology by doing a CG minimization in vacuum. Look if the
molecule is OK afterwards.

Is the time step fs or ps?

With flexible models without hydrogen you can go up to 2 fs, with
hydrogen no more than 0.5 fs.

David van der Spoel, PhD, Assist. 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://xray.bmc.uu.se/~spoel

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