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

[David]

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.
________________________________________________________________________
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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