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

[David van der Spoel]

On Tue, 2004-03-16 at 17:05, Bamidele Adisa wrote:
> hi,
> i'm running an md simulation of a phenylacetylene in water and observed 
> that the simulation runs fine when i use a time step of 0.1ps
ps or fs ?

is this a flexible model or with constraints?

is the topology correct?

> but when i go higher than that it crashes and complains about bad contacts 
> or asks me to reduce the timestep.
> what could be the reason for this and are there any suggestions for 
> overcoming this problem?
> could it be due to my using spc water with the opls/aa forcefield?
> thanks
> dele
> 
> 
> ______________________
> Bamidele Adisa
> Dept of Chemical Engineering
> Clemson University
> Clemson, SC 29634-0909
> 864-654-0586
> ______________________
> 
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-- 
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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